Cu4S12F
Alexandria ALEXAlex-ID: agm099401889 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C12_1123_spg1
CuS2F Cu2S13 CuS2
2025-04-22 05:08:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099401889).
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}
}
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# CIF generated by HEAS from Alexandria entry agm099401889
data_agm099401889
_cell_length_a 5.06321
_cell_length_b 8.65568
_cell_length_c 9.26267
_cell_angle_alpha 98.29920
_cell_angle_beta 101.74117
_cell_angle_gamma 87.00334
_cell_volume 393.17559
_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 0.08765 0.80609 0.88460 1.00000
Cu2 Cu 0.21563 0.53417 0.76913 1.00000
Cu3 Cu 0.90327 0.88608 0.49172 1.00000
Cu4 Cu 0.93169 0.50006 0.47439 1.00000
S1 S 0.97131 0.33101 0.84772 1.00000
S2 S 0.46605 0.69221 0.97740 1.00000
S3 S 0.60948 0.31714 0.51119 1.00000
S4 S 0.31730 0.98544 0.58485 1.00000
S5 S 0.51672 0.03311 0.43455 1.00000
S6 S 0.44853 0.64594 0.18878 1.00000
S7 S 0.80201 0.00199 0.90510 1.00000
S8 S 0.51516 0.34313 0.70800 1.00000
S9 S 0.01732 0.35223 0.06507 1.00000
S10 S 0.83650 0.67872 0.30304 1.00000
S11 S 0.92419 0.11734 0.10632 1.00000
S12 S 0.89654 0.69571 0.65232 1.00000
F1 F 0.04065 0.32962 0.34582 1.00000
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