CuS2
Alexandria ALEXAlex-ID: agm002181522 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_113_spg109
CuS2
2018-06-18 07:43:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002181522).
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 agm002181522
data_agm002181522
_cell_length_a 6.81998
_cell_length_b 6.63091
_cell_length_c 6.82051
_cell_angle_alpha 119.93037
_cell_angle_beta 93.12700
_cell_angle_gamma 119.92522
_cell_volume 211.91756
_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
S1 S 0.26306 0.48672 0.72645 1.00000
S2 S 0.27355 0.01337 0.73694 1.00000
S3 S 0.74110 0.01469 0.77739 1.00000
S4 S 0.22262 0.48538 0.25890 1.00000
S5 S 0.77737 0.51467 0.74109 1.00000
S6 S 0.25890 0.98535 0.22260 1.00000
S7 S 0.72644 0.98669 0.26307 1.00000
S8 S 0.73694 0.51333 0.27355 1.00000
Cu1 Cu 0.99997 0.50002 0.50001 1.00000
Cu2 Cu 0.50000 0.00000 0.99999 1.00000
Cu3 Cu 0.50001 0.50001 0.49999 1.00000
Cu4 Cu 0.50002 0.00003 0.50000 1.00000
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