BaTlGa
Alexandria ALEXAlex-ID: agm005686171 · 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
ABC_8447_spg12
BaTl2 BaGa2
2023-06-17 09:34:33.806101
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005686171).
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 agm005686171
data_agm005686171
_cell_length_a 4.43605
_cell_length_b 6.46412
_cell_length_c 8.95305
_cell_angle_alpha 126.10323
_cell_angle_beta 75.73026
_cell_angle_gamma 89.92724
_cell_volume 197.47648
_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
Ba1 Ba 0.24697 0.48808 0.26902 1.00000
Ba2 Ba 0.47938 0.68131 0.80074 1.00000
Tl1 Tl 0.77474 0.94265 0.21171 1.00000
Tl2 Tl 0.95155 0.22643 0.85794 1.00000
Ga1 Ga 0.12839 0.19367 0.50316 1.00000
Ga2 Ga 0.59733 0.97595 0.56666 1.00000
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