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CsAlF4

Alexandria ALEX

Alex-ID: agm005754041 · 空间群: Cmcm (#63)

基础信息

化学式
CsAlF4
Alex-ID
agm005754041
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
202.46
ų
晶胞参数 a
3.8122
Å
晶胞参数 b
5.9931
Å
晶胞参数 c
9.0643
Å
α 角
90.00
°
β 角
102.14
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsAlF4
Cs
2.00 · 16.7%
Al
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1166
eV/atom
形成能
-3.5506
eV/atom
校正后总能量
-63.1755
eV
原始总能量
-63.1755
eV

电子结构

间接带隙
6.3014
eV
直接带隙
6.3014
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_2925_spg63

分解产物

CsAlF4

计算时间

2023-07-28 06:30:29.556065

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: agm005754041).

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 agm005754041
data_agm005754041
_cell_length_a     3.81219
_cell_length_b     5.99308
_cell_length_c     9.06431
_cell_angle_alpha  90.00002
_cell_angle_beta   102.13909
_cell_angle_gamma  90.00000
_cell_volume       202.45966
_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 0.80614 0.78110 0.61227 1.00000
  Cs2 Cs 0.19386 0.28110 0.38773 1.00000
  Al1 Al 0.56588 0.78032 0.13175 1.00000
  Al2 Al 0.43412 0.28032 0.86825 1.00000
  F1 F 0.94113 0.27974 0.88226 1.00000
  F2 F 0.05887 0.77974 0.11774 1.00000
  F3 F 0.49935 0.02839 0.99869 1.00000
  F4 F 0.50065 0.52839 0.00131 1.00000
  F5 F 0.64083 0.57931 0.28167 1.00000
  F6 F 0.35917 0.07931 0.71833 1.00000
  F7 F 0.63981 0.98455 0.27963 1.00000
  F8 F 0.36019 0.48455 0.72037 1.00000
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