Tl3(PSe2)2
Alexandria ALEXAlex-ID: agm005694940 · 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
A2B3C4_614_spg15
Tl3PSe4 P
2023-06-27 23:23:54.808597
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694940).
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 agm005694940
data_agm005694940
_cell_length_a 9.40001
_cell_length_b 7.96123
_cell_length_c 7.96123
_cell_angle_alpha 75.50652
_cell_angle_beta 76.32913
_cell_angle_gamma 76.32912
_cell_volume 550.44918
_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 0.87469 0.01458 0.28909 1.00000
Tl2 Tl 0.62531 0.71091 0.98542 1.00000
Tl3 Tl 0.12531 0.98542 0.71091 1.00000
Tl4 Tl 0.37469 0.28909 0.01458 1.00000
Tl5 Tl 0.25000 0.54259 0.45741 1.00000
Tl6 Tl 0.75000 0.45741 0.54259 1.00000
P1 P 0.47061 0.13458 0.53629 1.00000
P2 P 0.02939 0.46371 0.86542 1.00000
P3 P 0.52939 0.86542 0.46371 1.00000
P4 P 0.97061 0.53629 0.13458 1.00000
Se1 Se 0.37751 0.90064 0.27381 1.00000
Se2 Se 0.12249 0.72619 0.09936 1.00000
Se3 Se 0.62249 0.09936 0.72619 1.00000
Se4 Se 0.87751 0.27381 0.90064 1.00000
Se5 Se 0.07539 0.28107 0.29812 1.00000
Se6 Se 0.42461 0.70188 0.71893 1.00000
Se7 Se 0.92461 0.71893 0.70188 1.00000
Se8 Se 0.57539 0.29812 0.28107 1.00000
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