K5Rb3Br12
Alexandria ALEXAlex-ID: agm001251925 · 空间群: Ia-3d (#230)
基础信息
化学式
K5Rb3Br12
Alex-ID
agm001251925
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
3,782.16
ų
晶胞参数 a
17.0002
Å
晶胞参数 b
17.0002
Å
晶胞参数 c
17.0002
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
K5Rb3Br12
Rb
12.00 · 15.0%
K
20.00 · 25.0%
Br
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.2335
eV/atom
形成能
-1.1826
eV/atom
校正后总能量
-208.5614
eV
原始总能量
-208.5614
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
52.7209
总磁矩
16.1454
μB
其他信息
原型 ID
A3B5C12_37_spg230
分解产物
KRb2Br9 RbBr KBr
计算时间
2021-07-04 13:56:52.893504
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: agm001251925).
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 agm001251925
data_agm001251925
_cell_length_a 17.00020
_cell_length_b 17.00020
_cell_length_c 17.00020
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 3782.16319
_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
Rb1 Rb 0.75000 0.37500 0.12500 1.00000
Rb2 Rb 0.87500 0.75000 0.12500 1.00000
Rb3 Rb 0.37500 0.75000 0.62500 1.00000
Rb4 Rb 0.25000 0.12500 0.37500 1.00000
Rb5 Rb 0.87500 0.12500 0.25000 1.00000
Rb6 Rb 0.37500 0.62500 0.25000 1.00000
Rb7 Rb 0.62500 0.37500 0.75000 1.00000
Rb8 Rb 0.12500 0.87500 0.75000 1.00000
Rb9 Rb 0.75000 0.87500 0.62500 1.00000
Rb10 Rb 0.62500 0.25000 0.37500 1.00000
Rb11 Rb 0.12500 0.25000 0.87500 1.00000
Rb12 Rb 0.25000 0.62500 0.87500 1.00000
K1 K 0.12500 0.37500 0.25000 1.00000
K2 K 0.00000 0.50000 0.00000 1.00000
K3 K 0.00000 0.00000 0.00000 1.00000
K4 K 0.37500 0.25000 0.12500 1.00000
K5 K 0.50000 0.00000 0.50000 1.00000
K6 K 0.50000 0.50000 0.00000 1.00000
K7 K 0.12500 0.75000 0.37500 1.00000
K8 K 0.75000 0.12500 0.87500 1.00000
K9 K 0.75000 0.62500 0.37500 1.00000
K10 K 0.37500 0.12500 0.75000 1.00000
K11 K 0.62500 0.87500 0.25000 1.00000
K12 K 0.50000 0.50000 0.50000 1.00000
K13 K 0.50000 0.00000 0.00000 1.00000
K14 K 0.00000 0.00000 0.50000 1.00000
K15 K 0.25000 0.37500 0.62500 1.00000
K16 K 0.25000 0.87500 0.12500 1.00000
K17 K 0.00000 0.50000 0.50000 1.00000
K18 K 0.87500 0.25000 0.62500 1.00000
K19 K 0.62500 0.75000 0.87500 1.00000
K20 K 0.87500 0.62500 0.75000 1.00000
Br1 Br 0.74151 0.14908 0.06506 1.00000
Br2 Br 0.32355 0.56506 0.41598 1.00000
Br3 Br 0.93494 0.35092 0.25849 1.00000
Br4 Br 0.56506 0.24151 0.14908 1.00000
Br5 Br 0.59244 0.74151 0.67645 1.00000
Br6 Br 0.93494 0.58402 0.17645 1.00000
Br7 Br 0.32355 0.75849 0.40756 1.00000
Br8 Br 0.08402 0.90756 0.14908 1.00000
Br9 Br 0.58402 0.93494 0.67645 1.00000
Br10 Br 0.74151 0.59244 0.17645 1.00000
Br11 Br 0.75849 0.43494 0.35092 1.00000
Br12 Br 0.82355 0.91598 0.06506 1.00000
Br13 Br 0.14908 0.74151 0.56506 1.00000
Br14 Br 0.35092 0.41598 0.09244 1.00000
Br15 Br 0.09244 0.91598 0.35092 1.00000
Br16 Br 0.40756 0.14908 0.58402 1.00000
Br17 Br 0.09244 0.17645 0.24151 1.00000
Br18 Br 0.43494 0.67645 0.08402 1.00000
Br19 Br 0.82355 0.90756 0.25849 1.00000
Br20 Br 0.14908 0.40756 0.08402 1.00000
Br21 Br 0.35092 0.93494 0.75849 1.00000
Br22 Br 0.58402 0.64908 0.40756 1.00000
Br23 Br 0.91598 0.82355 0.56506 1.00000
Br24 Br 0.75849 0.32355 0.90756 1.00000
Br25 Br 0.41598 0.35092 0.59244 1.00000
Br26 Br 0.08402 0.17645 0.43494 1.00000
Br27 Br 0.24151 0.67645 0.09244 1.00000
Br28 Br 0.17645 0.09244 0.74151 1.00000
Br29 Br 0.64908 0.06506 0.24151 1.00000
Br30 Br 0.85092 0.59244 0.91598 1.00000
Br31 Br 0.56506 0.32355 0.91598 1.00000
Br32 Br 0.59244 0.85092 0.41598 1.00000
Br33 Br 0.90756 0.82355 0.75849 1.00000
Br34 Br 0.90756 0.08402 0.64908 1.00000
Br35 Br 0.85092 0.25849 0.43494 1.00000
Br36 Br 0.17645 0.08402 0.93494 1.00000
Br37 Br 0.64908 0.58402 0.90756 1.00000
Br38 Br 0.41598 0.06506 0.32355 1.00000
Br39 Br 0.25849 0.40756 0.82355 1.00000
Br40 Br 0.24151 0.56506 0.64908 1.00000
Br41 Br 0.91598 0.09244 0.85092 1.00000
Br42 Br 0.67645 0.24151 0.59244 1.00000
Br43 Br 0.43494 0.75849 0.85092 1.00000
Br44 Br 0.06506 0.41598 0.82355 1.00000
Br45 Br 0.40756 0.25849 0.32355 1.00000
Br46 Br 0.06506 0.64908 0.74151 1.00000
Br47 Br 0.67645 0.43494 0.58402 1.00000
Br48 Br 0.25849 0.85092 0.93494 1.00000
