Tl4HgBr2Cl
Alexandria ALEXAlex-ID: agm004854401 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_343_spg10
TlBr Tl4Hg3 TlCl Hg
2022-07-13 13:25:13.190569
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004854401).
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 agm004854401
data_agm004854401
_cell_length_a 4.29692
_cell_length_b 8.16722
_cell_length_c 8.34711
_cell_angle_alpha 74.99292
_cell_angle_beta 89.99975
_cell_angle_gamma 89.99972
_cell_volume 282.94191
_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 0.00000 0.74401 0.76103 1.00000
Tl2 Tl 1.00000 0.25599 0.23897 1.00000
Tl3 Tl 0.50000 0.74035 0.25000 1.00000
Tl4 Tl 0.50000 0.25966 0.75000 1.00000
Hg1 Hg 0.00000 0.49999 0.50000 1.00000
Br1 Br 0.00000 0.00000 1.00000 1.00000
Br2 Br 0.50000 0.00000 0.50000 1.00000
Cl1 Cl 0.50000 0.50000 1.00000 1.00000
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