BaCuSb2
Alexandria ALEXAlex-ID: agm002823637 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_139_spg141
Ba(CuSb)2 BaSb2
2016-03-19 06:54:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002823637).
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 agm002823637
data_agm002823637
_cell_length_a 5.64834
_cell_length_b 5.64834
_cell_length_c 9.50960
_cell_angle_alpha 72.72363
_cell_angle_beta 72.72363
_cell_angle_gamma 90.00000
_cell_volume 275.33627
_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
Sb1 Sb 0.46730 0.12500 0.25000 1.00000
Sb2 Sb 0.28270 0.62500 0.25000 1.00000
Sb3 Sb 0.37500 0.53270 0.75000 1.00000
Sb4 Sb 0.87500 0.71730 0.75000 1.00000
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Ba2 Ba 0.75000 0.25000 0.50000 1.00000
Cu1 Cu 0.50000 0.50000 0.00000 1.00000
Cu2 Cu 0.25000 0.75000 0.50000 1.00000
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