Tl2Ge2SeS2
Alexandria ALEXAlex-ID: agm004544271 · 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
AB2C2D2_415_spg12
TlGeS2 Tl4GeSe4 Ge
2022-06-23 02:23:59.501252
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004544271).
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 agm004544271
data_agm004544271
_cell_length_a 5.36050
_cell_length_b 6.83050
_cell_length_c 7.07421
_cell_angle_alpha 59.60713
_cell_angle_beta 67.73591
_cell_angle_gamma 66.89646
_cell_volume 200.12619
_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 0.55191 0.19372 0.70247 1.00000
Tl2 Tl 0.44809 0.80628 0.29753 1.00000
Ge1 Ge 0.23705 0.67158 0.85433 1.00000
Ge2 Ge 0.76295 0.32842 0.14567 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
S1 S 0.23474 0.33723 0.19328 1.00000
S2 S 0.76526 0.66277 0.80672 1.00000
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