CaBBrO2
Alexandria ALEXAlex-ID: agm005014367 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_1618_spg11
Ca2B5BrO9 Ca2B2O5 CaBr2
2022-07-03 23:46:05.204660
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014367).
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 agm005014367
data_agm005014367
_cell_length_a 4.50804
_cell_length_b 6.94949
_cell_length_c 6.42042
_cell_angle_alpha 88.35294
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 201.05946
_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
Ca1 Ca 0.75000 0.22923 0.61897 1.00000
Ca2 Ca 0.25000 0.77077 0.38103 1.00000
B1 B 0.25000 0.92868 0.85969 1.00000
B2 B 0.75000 0.07132 0.14031 1.00000
Br1 Br 0.75000 0.52234 0.26876 1.00000
Br2 Br 0.25000 0.47766 0.73124 1.00000
O1 O 0.75000 0.12233 0.95094 1.00000
O2 O 0.25000 0.87767 0.04906 1.00000
O3 O 0.25000 0.98179 0.66630 1.00000
O4 O 0.75000 0.01821 0.33370 1.00000
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