BaBrO2
Alexandria ALEXAlex-ID: agm005707290 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_7962_spg63
BaO4 BaBr2
2023-07-13 05:33:09.202459
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005707290).
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 agm005707290
data_agm005707290
_cell_length_a 4.71272
_cell_length_b 6.38376
_cell_length_c 9.01143
_cell_angle_alpha 90.00000
_cell_angle_beta 104.77706
_cell_angle_gamma 90.00000
_cell_volume 262.14129
_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 0.84618 0.75000 0.19693 1.00000
Ba2 Ba 0.15382 0.25000 0.80307 1.00000
Br1 Br 0.79188 0.25000 0.08596 1.00000
Br2 Br 0.20812 0.75000 0.91404 1.00000
O1 O 0.41045 0.64359 0.32873 1.00000
O2 O 0.58955 0.35641 0.67127 1.00000
O3 O 0.41045 0.85641 0.32873 1.00000
O4 O 0.58955 0.14359 0.67127 1.00000
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