Ba3SiBr2
Alexandria ALEXAlex-ID: agm040236491 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2914_spg15
Ba3SiBr2
2025-04-15 09:40:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040236491).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm040236491
data_agm040236491
_cell_length_a 16.13959
_cell_length_b 15.39221
_cell_length_c 8.45310
_cell_angle_alpha 79.39548
_cell_angle_beta 69.62016
_cell_angle_gamma 30.98437
_cell_volume 984.44544
_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 0.66394 0.15716 0.86569 1.00000
Ba2 Ba 0.15716 0.66394 0.31321 1.00000
Ba3 Ba 0.58606 0.09284 0.38431 1.00000
Ba4 Ba 0.09284 0.58606 0.93679 1.00000
Ba5 Ba 0.46944 0.03056 0.03056 1.00000
Ba6 Ba 0.03056 0.46944 0.46944 1.00000
Ba7 Ba 0.93679 0.38431 0.09284 1.00000
Ba8 Ba 0.38431 0.93679 0.58606 1.00000
Ba9 Ba 0.31321 0.86569 0.15716 1.00000
Ba10 Ba 0.86569 0.31321 0.66394 1.00000
Ba11 Ba 0.78056 0.21944 0.21944 1.00000
Ba12 Ba 0.21944 0.78056 0.78056 1.00000
Si1 Si 0.91634 0.91634 0.08366 1.00000
Si2 Si 0.33366 0.33366 0.16634 1.00000
Si3 Si 0.16634 0.16634 0.33366 1.00000
Si4 Si 0.08366 0.08366 0.91634 1.00000
Br1 Br 0.99852 0.99852 0.50148 1.00000
Br2 Br 0.42021 0.42021 0.57979 1.00000
Br3 Br 0.82979 0.82979 0.67021 1.00000
Br4 Br 0.25148 0.25148 0.74852 1.00000
Br5 Br 0.74852 0.74852 0.25148 1.00000
Br6 Br 0.67021 0.67021 0.82979 1.00000
Br7 Br 0.57979 0.57979 0.42021 1.00000
Br8 Br 0.50148 0.50148 0.99852 1.00000
