Hf2Cu(AgS3)2
Alexandria ALEXAlex-ID: agm004585387 · 空间群: P-31m (#162)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6_19_spg147
Ag2S CuS HfS2
2022-06-25 00:56:50.382749
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004585387).
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 agm004585387
data_agm004585387
_cell_length_a 6.29303
_cell_length_b 6.29303
_cell_length_c 8.93003
_cell_angle_alpha 110.22343
_cell_angle_beta 110.22343
_cell_angle_gamma 119.82196
_cell_volume 222.22080
_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
Hf1 Hf 0.33192 0.66808 0.50000 1.00000
Hf2 Hf 0.66808 0.33192 0.50000 1.00000
Cu1 Cu 0.00000 0.00000 0.50000 1.00000
Ag1 Ag 0.83546 0.16454 0.00000 1.00000
Ag2 Ag 0.16454 0.83546 0.00000 1.00000
S1 S 0.89011 0.89011 0.72128 1.00000
S2 S 0.21931 0.54761 0.72339 1.00000
S3 S 0.10989 0.10989 0.27872 1.00000
S4 S 0.54761 0.21931 0.72339 1.00000
S5 S 0.78069 0.45239 0.27661 1.00000
S6 S 0.45239 0.78069 0.27661 1.00000
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