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Na(VCl3)2

Alexandria ALEX

Alex-ID: agm005690356 · 空间群: P-31m (#162)

基础信息

化学式
Na(VCl3)2
Alex-ID
agm005690356
元素数
3
位点数
9
空间群
P-31m (#162)
晶系
trigonal
体积
212.75
ų
晶胞参数 a
6.2756
Å
晶胞参数 b
6.2567
Å
晶胞参数 c
6.2567
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Na(VCl3)2
Na
1.00 · 11.1%
V
2.00 · 22.2%
Cl
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.7566
eV/atom
校正后总能量
-42.8885
eV
原始总能量
-42.8885
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
9.9026
总磁矩
5.0000
μB

其他信息

原型 ID

AB2C6_4_spg162

分解产物

Na(VCl3)2

计算时间

2023-07-08 19:36:30.244940

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: agm005690356).

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 agm005690356
data_agm005690356
_cell_length_a     6.27560
_cell_length_b     6.25667
_cell_length_c     6.25667
_cell_angle_alpha  119.99965
_cell_angle_beta   90.00039
_cell_angle_gamma  90.00040
_cell_volume       212.75236
_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
  Na1 Na 0.00000 1.00000 1.00000 1.00000
  V1 V 0.50000 0.66667 0.33333 1.00000
  V2 V 0.50000 0.33333 0.66667 1.00000
  Cl1 Cl 0.71906 0.64028 0.64028 1.00000
  Cl2 Cl 0.28094 0.64028 0.99999 1.00000
  Cl3 Cl 0.28094 0.99999 0.64028 1.00000
  Cl4 Cl 0.71906 0.35972 0.00001 1.00000
  Cl5 Cl 0.28094 0.35972 0.35972 1.00000
  Cl6 Cl 0.71906 0.00001 0.35972 1.00000
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