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Cs3(KNa)4

Alexandria ALEX

Alex-ID: agm005693241 · 空间群: Immm (#71)

基础信息

化学式
Cs3(KNa)4
Alex-ID
agm005693241
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
759.84
ų
晶胞参数 a
6.9896
Å
晶胞参数 b
4.9061
Å
晶胞参数 c
22.5657
Å
α 角
96.24
°
β 角
98.91
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3(KNa)4
Cs
3.00 · 27.3%
K
4.00 · 36.4%
Na
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0410
eV/atom
形成能
0.0392
eV/atom
校正后总能量
-11.8225
eV
原始总能量
-11.8225
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
6.6448
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_25_spg71

分解产物

Cs6K7 KNa2 Cs

计算时间

2023-06-29 22:08:24.202462

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: agm005693241).

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 agm005693241
data_agm005693241
_cell_length_a     6.98959
_cell_length_b     4.90615
_cell_length_c     22.56567
_cell_angle_alpha  96.24094
_cell_angle_beta   98.90938
_cell_angle_gamma  90.00000
_cell_volume       759.84190
_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 0.35747 0.85747 0.71493 1.00000
  Cs2 Cs 0.64253 0.14253 0.28507 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  K1 K 0.26062 0.26062 0.52123 1.00000
  K2 K 0.09236 0.59236 0.18472 1.00000
  K3 K 0.90764 0.40764 0.81528 1.00000
  K4 K 0.73938 0.73938 0.47877 1.00000
  Na1 Na 0.81589 0.31589 0.63177 1.00000
  Na2 Na 0.45624 0.45624 0.91247 1.00000
  Na3 Na 0.54376 0.54376 0.08753 1.00000
  Na4 Na 0.18411 0.68411 0.36823 1.00000
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