Zr8Sb6As
Alexandria ALEXAlex-ID: agm072425123 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_38_spg148
Zr5Sb3As ZrSb
2024-10-05 09:37:05.987770
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072425123).
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 agm072425123
data_agm072425123
_cell_length_a 7.56623
_cell_length_b 7.56623
_cell_length_c 7.56623
_cell_angle_alpha 69.00270
_cell_angle_beta 69.00270
_cell_angle_gamma 69.00270
_cell_volume 364.16289
_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
Zr1 Zr 0.32399 0.32399 0.32399 1.00000
Zr2 Zr 0.67601 0.67601 0.67601 1.00000
Zr3 Zr 0.82427 0.06933 0.34917 1.00000
Zr4 Zr 0.34917 0.82427 0.06933 1.00000
Zr5 Zr 0.06933 0.34917 0.82427 1.00000
Zr6 Zr 0.17573 0.93067 0.65083 1.00000
Zr7 Zr 0.65083 0.17573 0.93067 1.00000
Zr8 Zr 0.93067 0.65083 0.17573 1.00000
Sb1 Sb 0.09977 0.68299 0.47411 1.00000
Sb2 Sb 0.47411 0.09977 0.68299 1.00000
Sb3 Sb 0.68299 0.47411 0.09977 1.00000
Sb4 Sb 0.90023 0.31701 0.52589 1.00000
Sb5 Sb 0.52589 0.90023 0.31701 1.00000
Sb6 Sb 0.31701 0.52589 0.90023 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
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