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Cs2V(Cl2F)2

Alexandria ALEX

Alex-ID: agm004565833 · 空间群: C2/m (#12)

基础信息

化学式
Cs2V(Cl2F)2
Alex-ID
agm004565833
元素数
4
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
257.06
ų
晶胞参数 a
5.9347
Å
晶胞参数 b
7.0120
Å
晶胞参数 c
7.0120
Å
α 角
63.25
°
β 角
82.00
°
γ 角
82.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2V(Cl2F)2
Cs
2.00 · 22.2%
V
1.00 · 11.1%
Cl
4.00 · 44.4%
F
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0475
eV/atom
形成能
-2.3360
eV/atom
校正后总能量
-39.7122
eV
原始总能量
-38.0302
eV

电子结构

间接带隙
1.8984
eV
直接带隙
1.9088
eV
费米能级态密度
0.0000
总磁矩
1.0804
μB

其他信息

原型 ID

AB2C2D4_99_spg2

分解产物

Cs2VCl6 Cs2VF6

计算时间

2022-06-19 13:17:27.823266

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: agm004565833).

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 agm004565833
data_agm004565833
_cell_length_a     5.93469
_cell_length_b     7.01196
_cell_length_c     7.01196
_cell_angle_alpha  63.24964
_cell_angle_beta   82.00099
_cell_angle_gamma  82.00099
_cell_volume       257.06193
_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 0.18232 0.66664 0.66664 1.00000
  Cs2 Cs 0.81768 0.33336 0.33336 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.31208 0.67869 0.14095 1.00000
  Cl2 Cl 0.68792 0.85905 0.32131 1.00000
  Cl3 Cl 0.68792 0.32131 0.85905 1.00000
  Cl4 Cl 0.31208 0.14095 0.67869 1.00000
  F1 F 0.26760 0.12049 0.12049 1.00000
  F2 F 0.73240 0.87951 0.87951 1.00000
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