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VCrInCl6

Alexandria ALEX

Alex-ID: agm005100326 · 空间群: P312 (#149)

Alexandria Database API

基础信息

化学式
VCrInCl6
Alex-ID
agm005100326
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
245.03
ų
晶胞参数 a
6.3259
Å
晶胞参数 b
6.3256
Å
晶胞参数 c
7.0706
Å
α 角
90.00
°
β 角
90.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
VCrInCl6
V
1.00 · 11.1%
Cr
1.00 · 11.1%
In
1.00 · 11.1%
Cl
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.4790
eV/atom
校正后总能量
-42.3144
eV
原始总能量
-42.3144
eV

电子结构

间接带隙
0.2108
eV
直接带隙
0.2960
eV
费米能级态密度
3.0162
总磁矩
6.0000
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

VCrInCl6

计算时间

2022-08-14 10:50:18.792371

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: agm005100326).

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 agm005100326
data_agm005100326
_cell_length_a     6.32594
_cell_length_b     6.32563
_cell_length_c     7.07056
_cell_angle_alpha  89.99544
_cell_angle_beta   89.99750
_cell_angle_gamma  60.00058
_cell_volume       245.02826
_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
  V1 V 0.33334 0.33332 0.49999 1.00000
  Cr1 Cr 0.66666 0.66666 0.49998 1.00000
  In1 In 0.99996 0.00001 0.99999 1.00000
  Cl1 Cl 0.99592 0.36843 0.30810 1.00000
  Cl2 Cl 0.36840 0.99597 0.69188 1.00000
  Cl3 Cl 0.63558 0.36846 0.69188 1.00000
  Cl4 Cl 0.99589 0.63564 0.69189 1.00000
  Cl5 Cl 0.36841 0.63561 0.30811 1.00000
  Cl6 Cl 0.63560 0.99593 0.30811 1.00000
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