Tl2VBrCl5
Alexandria ALEXAlex-ID: agm005167780 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_207_spg107
VCl4 Tl2VCl6 TlBr
2023-01-19 23:48:20.679919
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005167780).
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 agm005167780
data_agm005167780
_cell_length_a 7.12323
_cell_length_b 7.12323
_cell_length_c 7.12323
_cell_angle_alpha 88.35504
_cell_angle_beta 120.95422
_cell_angle_gamma 120.95422
_cell_volume 251.77512
_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 0.50000 0.25174 0.75174 1.00000
Tl2 Tl 0.50000 0.75174 0.25174 1.00000
V1 V 1.00000 0.00378 0.00378 1.00000
Br1 Br 1.00000 0.75723 0.75723 1.00000
Cl1 Cl 0.46601 0.23395 0.23395 1.00000
Cl2 Cl 0.53399 0.76794 0.76794 1.00000
Cl3 Cl 1.00000 0.76794 0.23395 1.00000
Cl4 Cl 1.00000 0.23395 0.76794 1.00000
Cl5 Cl 0.00000 0.23178 0.23178 1.00000
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