Ca2UCuS5
Alexandria ALEXAlex-ID: agm005157772 · 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
ABC2D5_280_spg36
U3(CuS4)2 CaS CuS
2023-01-26 11:23:53.805853
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005157772).
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 agm005157772
data_agm005157772
_cell_length_a 3.97775
_cell_length_b 8.27009
_cell_length_c 13.53865
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.91545
_cell_volume 432.30108
_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 0.91858 0.83717 0.87489 1.00000
Ca2 Ca 0.08005 0.16010 0.66074 1.00000
Ca3 Ca 0.08142 0.16283 0.37489 1.00000
Ca4 Ca 0.91995 0.83990 0.16074 1.00000
U1 U 0.77834 0.55668 0.52488 1.00000
U2 U 0.22166 0.44332 0.02488 1.00000
Cu1 Cu 0.58954 0.17908 0.91510 1.00000
Cu2 Cu 0.41046 0.82092 0.41510 1.00000
S1 S 0.38374 0.76747 0.01886 1.00000
S2 S 0.73150 0.46300 0.89342 1.00000
S3 S 0.50565 0.01130 0.77538 1.00000
S4 S 0.26587 0.53175 0.65316 1.00000
S5 S 0.93766 0.87532 0.50754 1.00000
S6 S 0.61626 0.23253 0.51886 1.00000
S7 S 0.26850 0.53700 0.39342 1.00000
S8 S 0.49435 0.98870 0.27538 1.00000
S9 S 0.73413 0.46825 0.15316 1.00000
S10 S 0.06234 0.12468 0.00754 1.00000
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