Ca2USb3
Alexandria ALEXAlex-ID: agm005759876 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_5_spg15
Ca5Sb4 U4Sb5 CaSb
2023-08-07 06:35:45.619214
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759876).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005759876
data_agm005759876
_cell_length_a 7.77820
_cell_length_b 7.77820
_cell_length_c 7.70060
_cell_angle_alpha 99.66876
_cell_angle_beta 99.66880
_cell_angle_gamma 119.98986
_cell_volume 380.07475
_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
Ca1 Ca 0.83335 0.16665 0.50000 1.00000
Ca2 Ca 0.33333 0.66667 0.00000 1.00000
Ca3 Ca 0.17241 0.82759 0.50000 1.00000
Ca4 Ca 0.49427 0.50574 0.50000 1.00000
U1 U 0.00102 0.99898 1.00000 1.00000
U2 U 0.66564 0.33436 0.00000 1.00000
Sb1 Sb 0.60392 0.93726 0.76740 1.00000
Sb2 Sb 0.06274 0.39608 0.23261 1.00000
Sb3 Sb 0.90641 0.58823 0.76593 1.00000
Sb4 Sb 0.25490 0.23974 0.76593 1.00000
Sb5 Sb 0.41177 0.09359 0.23407 1.00000
Sb6 Sb 0.76026 0.74510 0.23407 1.00000
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