Ba12Cd3Br5
Alexandria ALEXAlex-ID: agm001817985 · 空间群: Ia-3d (#230)
基础信息
化学式
Ba12Cd3Br5
Alex-ID
agm001817985
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
4,113.44
ų
晶胞参数 a
17.4827
Å
晶胞参数 b
17.4827
Å
晶胞参数 c
17.4827
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
组成
元素组成（原子分数）
组成信息
化学式
Ba12Cd3Br5
Cd
12.00 · 15.0%
Br
20.00 · 25.0%
Ba
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.1760
eV/atom
形成能
-0.7599
eV/atom
校正后总能量
-197.6202
eV
原始总能量
-197.6202
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
99.7485
总磁矩
0.0108
μB
其他信息
原型 ID
A3B5C12_37_spg230
分解产物
Ba2Cd Ba BaBr2
计算时间
2021-07-21 06:18:15.225833
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm001817985).
文献引用
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
BibTeX
@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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样式: Ball & Stick
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm001817985
data_agm001817985
_cell_length_a 17.48272
_cell_length_b 17.48272
_cell_length_c 17.48272
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 4113.43646
_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
Cd1 Cd 0.75000 0.37500 0.12500 1.00000
Cd2 Cd 0.87500 0.75000 0.12500 1.00000
Cd3 Cd 0.37500 0.75000 0.62500 1.00000
Cd4 Cd 0.25000 0.12500 0.37500 1.00000
Cd5 Cd 0.87500 0.12500 0.25000 1.00000
Cd6 Cd 0.37500 0.62500 0.25000 1.00000
Cd7 Cd 0.62500 0.37500 0.75000 1.00000
Cd8 Cd 0.12500 0.87500 0.75000 1.00000
Cd9 Cd 0.75000 0.87500 0.62500 1.00000
Cd10 Cd 0.62500 0.25000 0.37500 1.00000
Cd11 Cd 0.12500 0.25000 0.87500 1.00000
Cd12 Cd 0.25000 0.62500 0.87500 1.00000
Br1 Br 0.12500 0.37500 0.25000 1.00000
Br2 Br 0.00000 0.50000 0.00000 1.00000
Br3 Br 0.00000 0.00000 0.00000 1.00000
Br4 Br 0.37500 0.25000 0.12500 1.00000
Br5 Br 0.50000 0.00000 0.50000 1.00000
Br6 Br 0.50000 0.50000 0.00000 1.00000
Br7 Br 0.12500 0.75000 0.37500 1.00000
Br8 Br 0.75000 0.12500 0.87500 1.00000
Br9 Br 0.75000 0.62500 0.37500 1.00000
Br10 Br 0.37500 0.12500 0.75000 1.00000
Br11 Br 0.62500 0.87500 0.25000 1.00000
Br12 Br 0.50000 0.50000 0.50000 1.00000
Br13 Br 0.50000 0.00000 0.00000 1.00000
Br14 Br 0.00000 0.00000 0.50000 1.00000
Br15 Br 0.25000 0.37500 0.62500 1.00000
Br16 Br 0.25000 0.87500 0.12500 1.00000
Br17 Br 0.00000 0.50000 0.50000 1.00000
Br18 Br 0.87500 0.25000 0.62500 1.00000
Br19 Br 0.62500 0.75000 0.87500 1.00000
Br20 Br 0.87500 0.62500 0.75000 1.00000
Ba1 Ba 0.72288 0.12917 0.04690 1.00000
Ba2 Ba 0.32401 0.54690 0.41772 1.00000
Ba3 Ba 0.95310 0.37083 0.27712 1.00000
Ba4 Ba 0.54690 0.22288 0.12917 1.00000
Ba5 Ba 0.59371 0.72288 0.67599 1.00000
Ba6 Ba 0.95310 0.58228 0.17599 1.00000
Ba7 Ba 0.32401 0.77712 0.40629 1.00000
Ba8 Ba 0.08228 0.90629 0.12917 1.00000
Ba9 Ba 0.58228 0.95310 0.67599 1.00000
Ba10 Ba 0.72288 0.59371 0.17599 1.00000
Ba11 Ba 0.77712 0.45310 0.37083 1.00000
Ba12 Ba 0.82401 0.91772 0.04690 1.00000
Ba13 Ba 0.12917 0.72288 0.54690 1.00000
Ba14 Ba 0.37083 0.41772 0.09371 1.00000
Ba15 Ba 0.09371 0.91772 0.37083 1.00000
Ba16 Ba 0.40629 0.12917 0.58228 1.00000
Ba17 Ba 0.09371 0.17599 0.22288 1.00000
Ba18 Ba 0.45310 0.67599 0.08228 1.00000
Ba19 Ba 0.82401 0.90629 0.27712 1.00000
Ba20 Ba 0.12917 0.40629 0.08228 1.00000
Ba21 Ba 0.37083 0.95310 0.77712 1.00000
Ba22 Ba 0.58228 0.62917 0.40629 1.00000
Ba23 Ba 0.91772 0.82401 0.54690 1.00000
Ba24 Ba 0.77712 0.32401 0.90629 1.00000
Ba25 Ba 0.41772 0.37083 0.59371 1.00000
Ba26 Ba 0.08228 0.17599 0.45310 1.00000
Ba27 Ba 0.22288 0.67599 0.09371 1.00000
Ba28 Ba 0.17599 0.09371 0.72288 1.00000
Ba29 Ba 0.62917 0.04690 0.22288 1.00000
Ba30 Ba 0.87083 0.59371 0.91772 1.00000
Ba31 Ba 0.54690 0.32401 0.91772 1.00000
Ba32 Ba 0.59371 0.87083 0.41772 1.00000
Ba33 Ba 0.90629 0.82401 0.77712 1.00000
Ba34 Ba 0.90629 0.08228 0.62917 1.00000
Ba35 Ba 0.87083 0.27712 0.45310 1.00000
Ba36 Ba 0.17599 0.08228 0.95310 1.00000
Ba37 Ba 0.62917 0.58228 0.90629 1.00000
Ba38 Ba 0.41772 0.04690 0.32401 1.00000
Ba39 Ba 0.27712 0.40629 0.82401 1.00000
Ba40 Ba 0.22288 0.54690 0.62917 1.00000
Ba41 Ba 0.91772 0.09371 0.87083 1.00000
Ba42 Ba 0.67599 0.22288 0.59371 1.00000
Ba43 Ba 0.45310 0.77712 0.87083 1.00000
Ba44 Ba 0.04690 0.41772 0.82401 1.00000
Ba45 Ba 0.40629 0.27712 0.32401 1.00000
Ba46 Ba 0.04690 0.62917 0.72288 1.00000
Ba47 Ba 0.67599 0.45310 0.58228 1.00000
Ba48 Ba 0.27712 0.87083 0.95310 1.00000
