导航

HEAS Data Platform · 材料科学计算数据库

VZnInCl6

Alexandria ALEX

Alex-ID: agm005099634 · 空间群: P312 (#149)

基础信息

化学式
VZnInCl6
Alex-ID
agm005099634
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
245.59
ų
晶胞参数 a
6.3870
Å
晶胞参数 b
6.3873
Å
晶胞参数 c
6.9516
Å
α 角
90.01
°
β 角
90.01
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
VZnInCl6
V
1.00 · 11.1%
Zn
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
0.0438
eV/atom
形成能
-1.4746
eV/atom
校正后总能量
-33.9606
eV
原始总能量
-33.9606
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
8.2478
总磁矩
2.0000
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

V2InCl6 Zn(InCl2)2 InCl3 ZnCl2

计算时间

2022-12-14 20:15:48.762934

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: agm005099634).

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 agm005099634
data_agm005099634
_cell_length_a     6.38698
_cell_length_b     6.38731
_cell_length_c     6.95156
_cell_angle_alpha  90.00613
_cell_angle_beta   90.00508
_cell_angle_gamma  59.99789
_cell_volume       245.59387
_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 0.66665 0.66665 0.50000 1.00000
  Zn1 Zn 0.33331 0.33335 0.49999 1.00000
  In1 In 0.99997 0.00001 0.99999 1.00000
  Cl1 Cl 0.98908 0.37903 0.30114 1.00000
  Cl2 Cl 0.37900 0.98913 0.69885 1.00000
  Cl3 Cl 0.63183 0.37905 0.69885 1.00000
  Cl4 Cl 0.98909 0.63186 0.69883 1.00000
  Cl5 Cl 0.37900 0.63186 0.30114 1.00000
  Cl6 Cl 0.63182 0.98911 0.30113 1.00000
获取直接链接