Y2Sc5Ir3
Alexandria ALEXAlex-ID: agm005615212 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C5_16_spg36
YScIr Y3Ir Sc11Ir4
2023-06-25 09:03:09.931393
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005615212).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005615212
data_agm005615212
_cell_length_a 4.62182
_cell_length_b 6.80982
_cell_length_c 13.88454
_cell_angle_alpha 90.00000
_cell_angle_beta 99.58077
_cell_angle_gamma 90.00000
_cell_volume 430.90391
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y1 Y 0.47782 0.81328 0.95563 1.00000
Y2 Y 0.17086 0.70698 0.34172 1.00000
Y3 Y 0.82914 0.20698 0.65828 1.00000
Y4 Y 0.52218 0.31328 0.04437 1.00000
Sc1 Sc 0.39997 0.44413 0.79994 1.00000
Sc2 Sc 0.27581 0.42326 0.55162 1.00000
Sc3 Sc 0.72419 0.92326 0.44838 1.00000
Sc4 Sc 0.12107 0.26660 0.24213 1.00000
Sc5 Sc 0.29874 0.86617 0.59749 1.00000
Sc6 Sc 0.94620 0.14817 0.89241 1.00000
Sc7 Sc 0.70126 0.36617 0.40251 1.00000
Sc8 Sc 0.87893 0.76660 0.75787 1.00000
Sc9 Sc 0.05380 0.64817 0.10759 1.00000
Sc10 Sc 0.60003 0.94413 0.20006 1.00000
Ir1 Ir 0.78618 0.61705 0.57235 1.00000
Ir2 Ir 0.61110 0.54873 0.22221 1.00000
Ir3 Ir 0.04381 0.03046 0.08762 1.00000
Ir4 Ir 0.21382 0.11705 0.42765 1.00000
Ir5 Ir 0.95619 0.53046 0.91238 1.00000
Ir6 Ir 0.38890 0.04873 0.77779 1.00000
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