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Cs4F

Alexandria ALEX

Alex-ID: agm005545166 · 空间群: C2/c (#15)

基础信息

化学式
Cs4F
Alex-ID
agm005545166
元素数
2
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
870.61
ų
晶胞参数 a
7.8649
Å
晶胞参数 b
9.1179
Å
晶胞参数 c
14.0716
Å
α 角
78.55
°
β 角
73.77
°
γ 角
64.45
°

组成

元素组成(原子分数)
组成信息
化学式
Cs4F
Cs
8.00 · 80.0%
F
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0197
eV/atom
形成能
-1.1304
eV/atom
校正后总能量
-20.9970
eV
原始总能量
-20.9970
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0086
eV
费米能级态密度
7.7559
总磁矩
0.0000
μB

其他信息

原型 ID

AB4_96_spg15

分解产物

CsF Cs

计算时间

2023-05-29 00:15:37.280141

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: agm005545166).

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 agm005545166
data_agm005545166
_cell_length_a     7.86493
_cell_length_b     9.11790
_cell_length_c     14.07163
_cell_angle_alpha  78.55329
_cell_angle_beta   73.77199
_cell_angle_gamma  64.45051
_cell_volume       870.60514
_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 0.90570 0.31206 0.91340 1.00000
  Cs2 Cs 0.44961 0.02662 0.19573 1.00000
  Cs3 Cs 0.13117 0.18794 0.58660 1.00000
  Cs4 Cs 0.55039 0.97338 0.80427 1.00000
  Cs5 Cs 0.67196 0.47338 0.30427 1.00000
  Cs6 Cs 0.86883 0.81206 0.41340 1.00000
  Cs7 Cs 0.32804 0.52662 0.69573 1.00000
  Cs8 Cs 0.09430 0.68794 0.08660 1.00000
  F1 F 0.22975 0.25000 0.75000 1.00000
  F2 F 0.77025 0.75000 0.25000 1.00000
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