Ba8TeP3Br4
Alexandria ALEXAlex-ID: agm077914616 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_146_spg166
Ba6Te5Br Ba2PBr Ba BaBr2
2025-04-01 15:19:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077914616).
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 agm077914616
data_agm077914616
_cell_length_a 9.68356
_cell_length_b 9.68356
_cell_length_c 9.68356
_cell_angle_alpha 58.68043
_cell_angle_beta 58.68043
_cell_angle_gamma 58.68043
_cell_volume 622.71833
_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 0.25038 0.72114 0.25038 1.00000
Ba2 Ba 0.74962 0.27886 0.74962 1.00000
Ba3 Ba 0.72114 0.25038 0.25038 1.00000
Ba4 Ba 0.27886 0.74962 0.74962 1.00000
Ba5 Ba 0.25038 0.25038 0.72114 1.00000
Ba6 Ba 0.74962 0.74962 0.27886 1.00000
Ba7 Ba 0.26161 0.26161 0.26161 1.00000
Ba8 Ba 0.73839 0.73839 0.73839 1.00000
Te1 Te 0.50000 0.50000 0.50000 1.00000
P1 P 0.50000 0.00000 0.50000 1.00000
P2 P 0.00000 0.50000 0.50000 1.00000
P3 P 0.50000 0.50000 0.00000 1.00000
Br1 Br 0.00000 0.50000 0.00000 1.00000
Br2 Br 0.50000 0.00000 0.00000 1.00000
Br3 Br 0.00000 0.00000 0.50000 1.00000
Br4 Br 0.00000 0.00000 0.00000 1.00000
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