TlGa(CuS2)2
Alexandria ALEXAlex-ID: agm004872811 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_409_spg121
GaCu3S4 TlCu2S3 TlGaS2
2023-02-08 01:48:40.764591
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004872811).
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 agm004872811
data_agm004872811
_cell_length_a 5.56416
_cell_length_b 5.56416
_cell_length_c 6.69430
_cell_angle_alpha 114.54856
_cell_angle_beta 114.54856
_cell_angle_gamma 90.01366
_cell_volume 167.69652
_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
Tl1 Tl 0.00015 0.00015 0.00030 1.00000
Ga1 Ga 0.49996 0.49996 0.99991 1.00000
Cu1 Cu 0.75007 0.25006 0.50015 1.00000
Cu2 Cu 0.25006 0.75007 0.50015 1.00000
S1 S 0.58983 0.58983 0.72480 1.00000
S2 S 0.41032 0.86493 0.27523 1.00000
S3 S 0.86493 0.41032 0.27523 1.00000
S4 S 0.13498 0.13498 0.72480 1.00000
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