Cs12Cd5Br3
Alexandria ALEXAlex-ID: agm001817981 · 空间群: Ia-3d (#230)
基础信息
化学式
Cs12Cd5Br3
Alex-ID
agm001817981
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
5,722.68
ų
晶胞参数 a
19.5167
Å
晶胞参数 b
19.5167
Å
晶胞参数 c
19.5167
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
Cs12Cd5Br3
Br
12.00 · 15.0%
Cd
20.00 · 25.0%
Cs
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.2224
eV/atom
形成能
-0.3463
eV/atom
校正后总能量
-107.3611
eV
原始总能量
-107.3611
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0099
eV
费米能级态密度
71.4117
总磁矩
3.5691
μB
其他信息
原型 ID
A3B5C12_1_spg230
分解产物
Cs3Cd2 Cs2Cd CsBr
计算时间
2021-07-26 16:50:04.929240
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: agm001817981).
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 agm001817981
data_agm001817981
_cell_length_a 19.51674
_cell_length_b 19.51674
_cell_length_c 19.51674
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 5722.68499
_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
Br1 Br 0.75000 0.37500 0.12500 1.00000
Br2 Br 0.87500 0.75000 0.12500 1.00000
Br3 Br 0.37500 0.75000 0.62500 1.00000
Br4 Br 0.25000 0.12500 0.37500 1.00000
Br5 Br 0.87500 0.12500 0.25000 1.00000
Br6 Br 0.37500 0.62500 0.25000 1.00000
Br7 Br 0.62500 0.37500 0.75000 1.00000
Br8 Br 0.12500 0.87500 0.75000 1.00000
Br9 Br 0.75000 0.87500 0.62500 1.00000
Br10 Br 0.62500 0.25000 0.37500 1.00000
Br11 Br 0.12500 0.25000 0.87500 1.00000
Br12 Br 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
Cs1 Cs 0.73420 0.12046 0.06056 1.00000
Cs2 Cs 0.32636 0.56056 0.44010 1.00000
Cs3 Cs 0.93944 0.37954 0.26580 1.00000
Cs4 Cs 0.56056 0.23420 0.12046 1.00000
Cs5 Cs 0.61374 0.73420 0.67364 1.00000
Cs6 Cs 0.93944 0.55990 0.17364 1.00000
Cs7 Cs 0.32636 0.76580 0.38626 1.00000
Cs8 Cs 0.05990 0.88626 0.12046 1.00000
Cs9 Cs 0.55990 0.93944 0.67364 1.00000
Cs10 Cs 0.73420 0.61374 0.17364 1.00000
Cs11 Cs 0.76580 0.43944 0.37954 1.00000
Cs12 Cs 0.82636 0.94010 0.06056 1.00000
Cs13 Cs 0.12046 0.73420 0.56056 1.00000
Cs14 Cs 0.37954 0.44010 0.11374 1.00000
Cs15 Cs 0.11374 0.94010 0.37954 1.00000
Cs16 Cs 0.38626 0.12046 0.55990 1.00000
Cs17 Cs 0.11374 0.17364 0.23420 1.00000
Cs18 Cs 0.43944 0.67364 0.05990 1.00000
Cs19 Cs 0.82636 0.88626 0.26580 1.00000
Cs20 Cs 0.12046 0.38626 0.05990 1.00000
Cs21 Cs 0.37954 0.93944 0.76580 1.00000
Cs22 Cs 0.55990 0.62046 0.38626 1.00000
Cs23 Cs 0.94010 0.82636 0.56056 1.00000
Cs24 Cs 0.76580 0.32636 0.88626 1.00000
Cs25 Cs 0.44010 0.37954 0.61374 1.00000
Cs26 Cs 0.05990 0.17364 0.43944 1.00000
Cs27 Cs 0.23420 0.67364 0.11374 1.00000
Cs28 Cs 0.17364 0.11374 0.73420 1.00000
Cs29 Cs 0.62046 0.06056 0.23420 1.00000
Cs30 Cs 0.87954 0.61374 0.94010 1.00000
Cs31 Cs 0.56056 0.32636 0.94010 1.00000
Cs32 Cs 0.61374 0.87954 0.44010 1.00000
Cs33 Cs 0.88626 0.82636 0.76580 1.00000
Cs34 Cs 0.88626 0.05990 0.62046 1.00000
Cs35 Cs 0.87954 0.26580 0.43944 1.00000
Cs36 Cs 0.17364 0.05990 0.93944 1.00000
Cs37 Cs 0.62046 0.55990 0.88626 1.00000
Cs38 Cs 0.44010 0.06056 0.32636 1.00000
Cs39 Cs 0.26580 0.38626 0.82636 1.00000
Cs40 Cs 0.23420 0.56056 0.62046 1.00000
Cs41 Cs 0.94010 0.11374 0.87954 1.00000
Cs42 Cs 0.67364 0.23420 0.61374 1.00000
Cs43 Cs 0.43944 0.76580 0.87954 1.00000
Cs44 Cs 0.06056 0.44010 0.82636 1.00000
Cs45 Cs 0.38626 0.26580 0.32636 1.00000
Cs46 Cs 0.06056 0.62046 0.73420 1.00000
Cs47 Cs 0.67364 0.43944 0.55990 1.00000
Cs48 Cs 0.26580 0.87954 0.93944 1.00000
