Tl2H3Se
Alexandria ALEXAlex-ID: agm005696936 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1882_spg15
Tl3H8Se Tl2H2Se TlH3Se
2023-07-10 00:35:46.639910
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005696936).
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 agm005696936
data_agm005696936
_cell_length_a 3.83019
_cell_length_b 3.83018
_cell_length_c 21.34515
_cell_angle_alpha 100.23223
_cell_angle_beta 100.23211
_cell_angle_gamma 58.85300
_cell_volume 262.36588
_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 0.86793 0.42546 0.13239 1.00000
Tl2 Tl 0.57454 0.13207 0.36761 1.00000
Tl3 Tl 0.13207 0.57454 0.86761 1.00000
Tl4 Tl 0.42546 0.86793 0.63239 1.00000
H1 H 0.03289 0.48711 0.51769 1.00000
H2 H 0.51289 0.96711 0.98231 1.00000
H3 H 0.96711 0.51289 0.48231 1.00000
H4 H 0.48711 0.03289 0.01769 1.00000
H5 H 0.52962 0.47038 0.25000 1.00000
H6 H 0.47038 0.52962 0.75000 1.00000
Se1 Se 0.13282 0.86718 0.25000 1.00000
Se2 Se 0.86718 0.13282 0.75000 1.00000
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