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CsK3Ca4Br12

Alexandria ALEX

Alex-ID: agm045487785 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式
CsK3Ca4Br12
Alex-ID
agm045487785
元素数
4
位点数
20
空间群
Im-3 (#204)
晶系
cubic
体积
720.33
ų
晶胞参数 a
9.7810
Å
晶胞参数 b
9.7810
Å
晶胞参数 c
9.7810
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
CsK3Ca4Br12
Cs
1.00 · 5.0%
K
3.00 · 15.0%
Ca
4.00 · 20.0%
Br
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0106
eV/atom
形成能
-1.9363
eV/atom
校正后总能量
-70.9714
eV
原始总能量
-70.9714
eV

电子结构

间接带隙
4.5250
eV
直接带隙
4.5547
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D12_4_spg204

分解产物

K2Ca3Br8 K2CaBr4 CsCaBr3

计算时间

2025-01-02 14:41:21

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: agm045487785).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm045487785
data_agm045487785
_cell_length_a     9.78102
_cell_length_b     9.78102
_cell_length_c     9.78102
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       720.32791
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  K1 K 0.50000 0.50000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Ca3 Ca 0.50000 0.00000 0.00000 1.00000
  Ca4 Ca 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.79494 0.08441 0.28948 1.00000
  Br2 Br 0.20506 0.91559 0.71052 1.00000
  Br3 Br 0.79494 0.50546 0.71052 1.00000
  Br4 Br 0.71052 0.20506 0.91559 1.00000
  Br5 Br 0.08441 0.28948 0.79494 1.00000
  Br6 Br 0.49454 0.28948 0.20506 1.00000
  Br7 Br 0.28948 0.20506 0.49454 1.00000
  Br8 Br 0.91559 0.71052 0.20506 1.00000
  Br9 Br 0.20506 0.49454 0.28948 1.00000
  Br10 Br 0.28948 0.79494 0.08441 1.00000
  Br11 Br 0.50546 0.71052 0.79494 1.00000
  Br12 Br 0.71052 0.79494 0.50546 1.00000
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