K12Br3Cl5
Alexandria ALEXAlex-ID: agm001818331 · 空间群: Ia-3d (#230)
基础信息
化学式
K12Br3Cl5
Alex-ID
agm001818331
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
3,769.92
ų
晶胞参数 a
16.9818
Å
晶胞参数 b
16.9818
Å
晶胞参数 c
16.9818
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
K12Br3Cl5
Br
12.00 · 15.0%
Cl
20.00 · 25.0%
K
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.1825
eV/atom
形成能
-1.4682
eV/atom
校正后总能量
-215.5090
eV
原始总能量
-215.5090
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
22.7326
总磁矩
0.0000
μB
其他信息
原型 ID
A3B5C12_37_spg230
分解产物
KBr K KCl
计算时间
2021-07-22 16:25:52.161310
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: agm001818331).
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
加载 3D 结构...
样式: Ball & Stick
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm001818331
data_agm001818331
_cell_length_a 16.98183
_cell_length_b 16.98183
_cell_length_c 16.98183
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 3769.91839
_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
Cl1 Cl 0.12500 0.37500 0.25000 1.00000
Cl2 Cl 0.00000 0.50000 0.00000 1.00000
Cl3 Cl 0.00000 0.00000 0.00000 1.00000
Cl4 Cl 0.37500 0.25000 0.12500 1.00000
Cl5 Cl 0.50000 0.00000 0.50000 1.00000
Cl6 Cl 0.50000 0.50000 0.00000 1.00000
Cl7 Cl 0.12500 0.75000 0.37500 1.00000
Cl8 Cl 0.75000 0.12500 0.87500 1.00000
Cl9 Cl 0.75000 0.62500 0.37500 1.00000
Cl10 Cl 0.37500 0.12500 0.75000 1.00000
Cl11 Cl 0.62500 0.87500 0.25000 1.00000
Cl12 Cl 0.50000 0.50000 0.50000 1.00000
Cl13 Cl 0.50000 0.00000 0.00000 1.00000
Cl14 Cl 0.00000 0.00000 0.50000 1.00000
Cl15 Cl 0.25000 0.37500 0.62500 1.00000
Cl16 Cl 0.25000 0.87500 0.12500 1.00000
Cl17 Cl 0.00000 0.50000 0.50000 1.00000
Cl18 Cl 0.87500 0.25000 0.62500 1.00000
Cl19 Cl 0.62500 0.75000 0.87500 1.00000
Cl20 Cl 0.87500 0.62500 0.75000 1.00000
K1 K 0.71282 0.12824 0.03672 1.00000
K2 K 0.32390 0.53672 0.40848 1.00000
K3 K 0.96328 0.37176 0.28718 1.00000
K4 K 0.53672 0.21282 0.12824 1.00000
K5 K 0.58458 0.71282 0.67610 1.00000
K6 K 0.96328 0.59152 0.17610 1.00000
K7 K 0.32390 0.78718 0.41542 1.00000
K8 K 0.09152 0.91542 0.12824 1.00000
K9 K 0.59152 0.96328 0.67610 1.00000
K10 K 0.71282 0.58458 0.17610 1.00000
K11 K 0.78718 0.46328 0.37176 1.00000
K12 K 0.82390 0.90848 0.03672 1.00000
K13 K 0.12824 0.71282 0.53672 1.00000
K14 K 0.37176 0.40848 0.08458 1.00000
K15 K 0.08458 0.90848 0.37176 1.00000
K16 K 0.41542 0.12824 0.59152 1.00000
K17 K 0.08458 0.17610 0.21282 1.00000
K18 K 0.46328 0.67610 0.09152 1.00000
K19 K 0.82390 0.91542 0.28718 1.00000
K20 K 0.12824 0.41542 0.09152 1.00000
K21 K 0.37176 0.96328 0.78718 1.00000
K22 K 0.59152 0.62824 0.41542 1.00000
K23 K 0.90848 0.82390 0.53672 1.00000
K24 K 0.78718 0.32390 0.91542 1.00000
K25 K 0.40848 0.37176 0.58458 1.00000
K26 K 0.09152 0.17610 0.46328 1.00000
K27 K 0.21282 0.67610 0.08458 1.00000
K28 K 0.17610 0.08458 0.71282 1.00000
K29 K 0.62824 0.03672 0.21282 1.00000
K30 K 0.87176 0.58458 0.90848 1.00000
K31 K 0.53672 0.32390 0.90848 1.00000
K32 K 0.58458 0.87176 0.40848 1.00000
K33 K 0.91542 0.82390 0.78718 1.00000
K34 K 0.91542 0.09152 0.62824 1.00000
K35 K 0.87176 0.28718 0.46328 1.00000
K36 K 0.17610 0.09152 0.96328 1.00000
K37 K 0.62824 0.59152 0.91542 1.00000
K38 K 0.40848 0.03672 0.32390 1.00000
K39 K 0.28718 0.41542 0.82390 1.00000
K40 K 0.21282 0.53672 0.62824 1.00000
K41 K 0.90848 0.08458 0.87176 1.00000
K42 K 0.67610 0.21282 0.58458 1.00000
K43 K 0.46328 0.78718 0.87176 1.00000
K44 K 0.03672 0.40848 0.82390 1.00000
K45 K 0.41542 0.28718 0.32390 1.00000
K46 K 0.03672 0.62824 0.71282 1.00000
K47 K 0.67610 0.46328 0.59152 1.00000
K48 K 0.28718 0.87176 0.96328 1.00000
