Er6Zn2Sb
Alexandria ALEXAlex-ID: agm005804923 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_712_spg71
Er5Zn2Sb Er
2023-07-10 17:45:35.943197
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005804923).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005804923
data_agm005804923
_cell_length_a 8.57384
_cell_length_b 8.57383
_cell_length_c 8.57383
_cell_angle_alpha 100.80069
_cell_angle_beta 112.95506
_cell_angle_gamma 114.99871
_cell_volume 476.84970
_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
Er1 Er 0.51887 0.71060 0.80827 1.00000
Er2 Er 0.48113 0.28940 0.19173 1.00000
Er3 Er 0.09767 0.28940 0.80827 1.00000
Er4 Er 0.90233 0.71060 0.19173 1.00000
Er5 Er 0.80046 0.77251 0.57297 1.00000
Er6 Er 0.19954 0.22749 0.42703 1.00000
Er7 Er 0.19954 0.77251 0.97205 1.00000
Er8 Er 0.80046 0.22749 0.02795 1.00000
Er9 Er 0.69622 0.37706 0.68084 1.00000
Er10 Er 0.30378 0.62294 0.31916 1.00000
Er11 Er 0.30378 0.98462 0.68084 1.00000
Er12 Er 0.69622 0.01538 0.31916 1.00000
Zn1 Zn 0.50000 0.38256 0.88256 1.00000
Zn2 Zn 0.50000 0.61744 0.11744 1.00000
Zn3 Zn 0.64421 1.00000 0.64421 1.00000
Zn4 Zn 0.35579 0.00000 0.35579 1.00000
Sb1 Sb 0.00000 0.50000 0.50000 1.00000
Sb2 Sb 0.00000 0.00000 0.00000 1.00000
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