Cd5(Br4Cl)3
Alexandria ALEXAlex-ID: agm001817982 · 空间群: Ia-3d (#230)
基础信息
化学式
Cd5(Br4Cl)3
Alex-ID
agm001817982
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,760.81
ų
晶胞参数 a
15.3069
Å
晶胞参数 b
15.3069
Å
晶胞参数 c
15.3069
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
Cd5(Br4Cl)3
Cl
12.00 · 15.0%
Cd
20.00 · 25.0%
Br
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.3342
eV/atom
形成能
-0.4490
eV/atom
校正后总能量
-149.7336
eV
原始总能量
-149.7336
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
42.1993
总磁矩
20.4854
μB
其他信息
原型 ID
A3B5C12_37_spg230
分解产物
CdBr2 Br CdCl2
计算时间
2021-07-22 09:19:31.719051
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: agm001817982).
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 agm001817982
data_agm001817982
_cell_length_a 15.30685
_cell_length_b 15.30685
_cell_length_c 15.30685
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 2760.80504
_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
Cl1 Cl 0.75000 0.37500 0.12500 1.00000
Cl2 Cl 0.87500 0.75000 0.12500 1.00000
Cl3 Cl 0.37500 0.75000 0.62500 1.00000
Cl4 Cl 0.25000 0.12500 0.37500 1.00000
Cl5 Cl 0.87500 0.12500 0.25000 1.00000
Cl6 Cl 0.37500 0.62500 0.25000 1.00000
Cl7 Cl 0.62500 0.37500 0.75000 1.00000
Cl8 Cl 0.12500 0.87500 0.75000 1.00000
Cl9 Cl 0.75000 0.87500 0.62500 1.00000
Cl10 Cl 0.62500 0.25000 0.37500 1.00000
Cl11 Cl 0.12500 0.25000 0.87500 1.00000
Cl12 Cl 0.25000 0.62500 0.87500 1.00000
Cd1 Cd 0.12500 0.37500 0.25000 1.00000
Cd2 Cd 0.00000 0.50000 0.00000 1.00000
Cd3 Cd 0.00000 0.00000 0.00000 1.00000
Cd4 Cd 0.37500 0.25000 0.12500 1.00000
Cd5 Cd 0.50000 0.00000 0.50000 1.00000
Cd6 Cd 0.50000 0.50000 0.00000 1.00000
Cd7 Cd 0.12500 0.75000 0.37500 1.00000
Cd8 Cd 0.75000 0.12500 0.87500 1.00000
Cd9 Cd 0.75000 0.62500 0.37500 1.00000
Cd10 Cd 0.37500 0.12500 0.75000 1.00000
Cd11 Cd 0.62500 0.87500 0.25000 1.00000
Cd12 Cd 0.50000 0.50000 0.50000 1.00000
Cd13 Cd 0.50000 0.00000 0.00000 1.00000
Cd14 Cd 0.00000 0.00000 0.50000 1.00000
Cd15 Cd 0.25000 0.37500 0.62500 1.00000
Cd16 Cd 0.25000 0.87500 0.12500 1.00000
Cd17 Cd 0.00000 0.50000 0.50000 1.00000
Cd18 Cd 0.87500 0.25000 0.62500 1.00000
Cd19 Cd 0.62500 0.75000 0.87500 1.00000
Cd20 Cd 0.87500 0.62500 0.75000 1.00000
Br1 Br 0.69611 0.12943 0.02300 1.00000
Br2 Br 0.32689 0.52300 0.39357 1.00000
Br3 Br 0.97700 0.37057 0.30389 1.00000
Br4 Br 0.52300 0.19611 0.12943 1.00000
Br5 Br 0.56668 0.69611 0.67311 1.00000
Br6 Br 0.97700 0.60643 0.17311 1.00000
Br7 Br 0.32689 0.80389 0.43332 1.00000
Br8 Br 0.10643 0.93332 0.12943 1.00000
Br9 Br 0.60643 0.97700 0.67311 1.00000
Br10 Br 0.69611 0.56668 0.17311 1.00000
Br11 Br 0.80389 0.47700 0.37057 1.00000
Br12 Br 0.82689 0.89357 0.02300 1.00000
Br13 Br 0.12943 0.69611 0.52300 1.00000
Br14 Br 0.37057 0.39357 0.06668 1.00000
Br15 Br 0.06668 0.89357 0.37057 1.00000
Br16 Br 0.43332 0.12943 0.60643 1.00000
Br17 Br 0.06668 0.17311 0.19611 1.00000
Br18 Br 0.47700 0.67311 0.10643 1.00000
Br19 Br 0.82689 0.93332 0.30389 1.00000
Br20 Br 0.12943 0.43332 0.10643 1.00000
Br21 Br 0.37057 0.97700 0.80389 1.00000
Br22 Br 0.60643 0.62943 0.43332 1.00000
Br23 Br 0.89357 0.82689 0.52300 1.00000
Br24 Br 0.80389 0.32689 0.93332 1.00000
Br25 Br 0.39357 0.37057 0.56668 1.00000
Br26 Br 0.10643 0.17311 0.47700 1.00000
Br27 Br 0.19611 0.67311 0.06668 1.00000
Br28 Br 0.17311 0.06668 0.69611 1.00000
Br29 Br 0.62943 0.02300 0.19611 1.00000
Br30 Br 0.87057 0.56668 0.89357 1.00000
Br31 Br 0.52300 0.32689 0.89357 1.00000
Br32 Br 0.56668 0.87057 0.39357 1.00000
Br33 Br 0.93332 0.82689 0.80389 1.00000
Br34 Br 0.93332 0.10643 0.62943 1.00000
Br35 Br 0.87057 0.30389 0.47700 1.00000
Br36 Br 0.17311 0.10643 0.97700 1.00000
Br37 Br 0.62943 0.60643 0.93332 1.00000
Br38 Br 0.39357 0.02300 0.32689 1.00000
Br39 Br 0.30389 0.43332 0.82689 1.00000
Br40 Br 0.19611 0.52300 0.62943 1.00000
Br41 Br 0.89357 0.06668 0.87057 1.00000
Br42 Br 0.67311 0.19611 0.56668 1.00000
Br43 Br 0.47700 0.80389 0.87057 1.00000
Br44 Br 0.02300 0.39357 0.82689 1.00000
Br45 Br 0.43332 0.30389 0.32689 1.00000
Br46 Br 0.02300 0.62943 0.69611 1.00000
Br47 Br 0.67311 0.47700 0.60643 1.00000
Br48 Br 0.30389 0.87057 0.97700 1.00000
