GaPtBr6
Alexandria ALEXAlex-ID: agm005809398 · 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
ABC6_117_spg162
PtBr3 GaBr3
2023-07-24 21:10:04.092332
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809398).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005809398
data_agm005809398
_cell_length_a 10.18956
_cell_length_b 6.98924
_cell_length_c 6.98924
_cell_angle_alpha 64.26607
_cell_angle_beta 113.84552
_cell_angle_gamma 66.15449
_cell_volume 291.37963
_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
Ga1 Ga 0.00000 0.00000 0.00000 1.00000
Pt1 Pt 0.50000 0.50000 0.50000 1.00000
Br1 Br 0.80231 0.92028 0.07972 1.00000
Br2 Br 0.27135 0.74504 0.54321 1.00000
Br3 Br 0.19769 0.07972 0.92028 1.00000
Br4 Br 0.72865 0.54321 0.74504 1.00000
Br5 Br 0.72865 0.25496 0.45679 1.00000
Br6 Br 0.27135 0.45679 0.25496 1.00000
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