Cu4(AsS2)5
Alexandria ALEXAlex-ID: agm008563137 · 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
A4B5C10_9_spg12
Cu3AsS4 Cu6As4S9 As2S3
2024-04-10 20:27:38.386692
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008563137).
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 agm008563137
data_agm008563137
_cell_length_a 8.89644
_cell_length_b 8.89644
_cell_length_c 12.36307
_cell_angle_alpha 74.56853
_cell_angle_beta 74.56853
_cell_angle_gamma 23.42866
_cell_volume 374.41552
_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
Cu1 Cu 0.09212 0.09212 0.47893 1.00000
Cu2 Cu 0.90788 0.90788 0.52107 1.00000
Cu3 Cu 0.28608 0.28608 0.05575 1.00000
Cu4 Cu 0.71392 0.71392 0.94425 1.00000
As1 As 0.56722 0.56722 0.22317 1.00000
As2 As 0.43278 0.43278 0.77683 1.00000
As3 As 0.77905 0.77905 0.34291 1.00000
As4 As 0.22095 0.22095 0.65709 1.00000
As5 As 0.00000 0.00000 0.00000 1.00000
S1 S 0.01590 0.01590 0.35561 1.00000
S2 S 0.98410 0.98410 0.64439 1.00000
S3 S 0.14441 0.14441 0.03011 1.00000
S4 S 0.85559 0.85559 0.96989 1.00000
S5 S 0.66729 0.66729 0.49521 1.00000
S6 S 0.33271 0.33271 0.50479 1.00000
S7 S 0.23378 0.23378 0.24616 1.00000
S8 S 0.76622 0.76622 0.75384 1.00000
S9 S 0.45801 0.45801 0.15505 1.00000
S10 S 0.54199 0.54199 0.84495 1.00000
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