Ternary Laves phases Sc0.22(1)Ta0.78(1)Fe2 and Sc0.63(1)In0.37(1)Co2 – coloring variants of the MgZn2 and MgNi2 type

Gulay, Nataliya L.; Kalychak, Yaroslav M.; Pöttgen, Rainer

doi:10.1002/zaac.202000362

Cited by 10 publications

(6 citation statements)

References 60 publications

(64 reference statements)

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“…Substitution on the magnesium sites can force superstructure formation. This is the case for Sc 0.63 In 0.37 Co 2 [128] . The scandium‐indium coloring along with different site occupancies leads to a loss of the mirror plane that we discussed for the chemical twinning.…”

Section: Binary and Ternary Laves Phases – Superstructuresmentioning

confidence: 62%

“…Sc 0.63 In 0.15 Ta 0.22 Co 2 [129] shows exactly the same pattern of superstructure formation as Sc 0.63 In 0.37 Co 2 [128] . The only difference concerns the width of the building blocks, i. e. two subsequent MgCu 2 slabs in Sc 0.63 In 0.37 Co 2 but three in Sc 0.63 In 0.15 Ta 0.22 Co 2 .…”

Section: Binary and Ternary Laves Phases – Superstructuresmentioning

confidence: 74%

“…This is the case for Sc 0.63 In 0.37 Co 2 . [128] The scandium-indium coloring along with different site occupancies leads to a loss of the mirror plane that we discussed for the chemical twinning. Sc 0.63 In 0.37 Co 2 shows a simple translationengleiche symmetry reduction from P6 3 /mmc to P6 3 mc (Figure 20; Figure S7, ESI).…”

Section: Superstructures Of Mgni 2 and Mgni 09 Cu 11mentioning

confidence: 81%

“…Sc 0.63 In 0.15 Ta 0.22 Co 2 [129] shows exactly the same pattern of superstructure formation as Sc 0.63 In 0.37 Co 2 . [128] The only difference concerns the width of the building blocks, i. e. two subsequent MgCu 2 slabs in Sc 0.63 In 0.37 Co 2 but three in Sc 0.63 In 0.15 Ta 0.22 Co 2 . The loss of inversion symmetry (Figure 22; Figure S8, ESI) is driven by the different Sc/In respectively Sc/Ta occupancies as emphasized in Figure 21.…”

Section: Superstructures Of Mgni 2 and Mgni 09 Cu 11mentioning

confidence: 99%

“…Figure20. Group-subgroup scheme in the Bärnighausen formalism[93][94][95][96] for the MgNi 2 superstructure Sc 0.63 In 0.37 Co 2 [128]. The index for the translationengleiche (t) symmetry reduction is given.…”

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confidence: 99%

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Laves phases: superstructures induced by coloring and distortions

Gießelmann

Pöttgen

Janka

2023

Zeitschrift anorg allge chemie

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The structural chemistry of Laves phases, especially with respect to their superstructures induced by coloring and distortions is discussed. Starting from the three classical Laves phases MgCu2, MgZn2 and MgNi2, the more complex Komura phases are derived. Different possibilities of their description are summarized. In the second part, the superstructures are discussed based on their respective prototypes. The crystal chemical relationships are illustrated based on group‐subgroup descriptions using the Bärnighausen formalism.

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Section: Binary and Ternary Laves Phases – Superstructuresmentioning

confidence: 62%

Section: Binary and Ternary Laves Phases – Superstructuresmentioning

confidence: 74%

Section: Superstructures Of Mgni 2 and Mgni 09 Cu 11mentioning

confidence: 81%

Section: Superstructures Of Mgni 2 and Mgni 09 Cu 11mentioning

confidence: 99%

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confidence: 99%

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Laves phases: superstructures induced by coloring and distortions

Gießelmann

Pöttgen

Janka

2023

Zeitschrift anorg allge chemie

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Sampling the Materials Space for Conventional Superconducting Compounds

Cerqueira,

Sanna,

Marques

2023

Advanced Materials

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It performs a large scale study of conventional superconducting materials using a machine‐learning accelerated high‐throughput workflow. It starts by creating a comprehensive dataset of around 7000 electron–phonon calculations performed with reasonable convergence parameters. This dataset is then used to train a robust machine learning model capable of predicting the electron–phonon and superconducting properties based on structural, compositional, and electronic ground‐state properties. Using this machine, it evaluates the transition temperature (Tc) of approximately 200 000 metallic compounds, all of which are on the convex hull of thermodynamic stability (or close to it) to maximize the probability of synthesizability. Compounds predicted to have Tc values exceeding 5 K are further validated using density‐functional perturbation theory. As a result, it identifies 541 compounds with Tc values surpassing 10 K, encompassing a variety of crystal structures and chemical compositions. This work is complemented with a detailed examination of several interesting materials, including nitrides, hydrides, and intermetallic compounds. Particularly noteworthy is LiMoN2, which it predicts to be superconducting in the stoichiometric trigonal phase, with a Tc exceeding 38 K. LiMoN2 is previously synthesized in this phase, further heightening its potential for practical applications.

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Ahead by a Century: Discovery of Laves Phases Assisted by Machine Learning

Sikdar,

Roy,

Selvaratnam

et al. 2024

Inorg. Chem.

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Laves phases AB 2 form the most abundant group of intermetallic compounds, consisting of combinations of larger electropositive metals A with smaller metals B. Many practical applications of Laves phases depend on the ability to tune their physical properties through appropriate substitution of either the A or B component. Although simple geometrical and electronic factors have long been thought to control the formation of Laves phases, no single factor alone can make predictions accurately. Several machine learning models have been developed to discover new Laves phases, including variations caused by solid solubility, using elemental properties solely on the basis of chemical composition. These models were trained on a data set comprising about 3700 entries of experimentally known phases AB 2 with Laves and non-Laves structures. Among these models, a decision tree algorithm gave very good performance (average recall of 95%, precision of 94%, and accuracy of 96% on the test set) by using only a small set of descriptors, the most important of which relates to the electron density at the boundary of the Wigner−Seitz cell for the B component. This model provides guidance for new experiments by making predictions on >400000 candidates very quickly. A chemically unintuitive candidate Cd(Cu 1−x Sb x ) 2 with a limited solid solubility of Sb for Cu was targeted; it was successfully synthesized and confirmed to adopt a cubic MgCu 2 -type Laves structure.

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Ternary Laves phases Sc_0.22(1)Ta_0.78(1)Fe₂ and Sc_0.63(1)In_0.37(1)Co₂ – coloring variants of the MgZn₂ and MgNi₂ type

Cited by 10 publications

References 60 publications

Laves phases: superstructures induced by coloring and distortions

Laves phases: superstructures induced by coloring and distortions

Sampling the Materials Space for Conventional Superconducting Compounds

Ahead by a Century: Discovery of Laves Phases Assisted by Machine Learning

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