Ca2B5H2BrO10
Alexandria ALEXAlex-ID: agm006338963 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D5E10_0_spg1
Ca2B5BrO9 H2O
2024-04-21 23:29:26.378166
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006338963).
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 agm006338963
data_agm006338963
_cell_length_a 6.32032
_cell_length_b 6.58254
_cell_length_c 6.65927
_cell_angle_alpha 74.12937
_cell_angle_beta 62.16922
_cell_angle_gamma 61.73307
_cell_volume 215.29941
_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 0.66606 0.36730 0.30491 1.00000
Ca2 Ca 0.56852 0.81642 0.73704 1.00000
B1 B 0.27144 0.37980 0.16447 1.00000
B2 B 0.03327 0.35102 0.61405 1.00000
B3 B 0.16053 0.50199 0.83293 1.00000
B4 B 0.62672 0.27921 0.77351 1.00000
B5 B 0.03771 0.94961 0.75180 1.00000
H1 H 0.70566 0.91342 0.24061 1.00000
H2 H 0.96448 0.85951 0.27142 1.00000
Br1 Br 0.36159 0.85189 0.22243 1.00000
O1 O 0.52825 0.34310 0.00987 1.00000
O2 O 0.77183 0.94583 0.33134 1.00000
O3 O 0.23489 0.37315 0.38523 1.00000
O4 O 0.14404 0.10618 0.70794 1.00000
O5 O 0.78511 0.40505 0.60092 1.00000
O6 O 0.96896 0.51988 0.76213 1.00000
O7 O 0.19028 0.72564 0.79749 1.00000
O8 O 0.07755 0.43696 0.09004 1.00000
O9 O 0.41795 0.32686 0.71066 1.00000
O10 O 0.79014 0.02284 0.76127 1.00000
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