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V8HC3

Alexandria ALEX

Alex-ID: agm005996867 · 空间群: C222 (#21)

基础信息

化学式
V8HC3
Alex-ID
agm005996867
元素数
3
位点数
12
空间群
C222 (#21)
晶系
orthorhombic
体积
127.78
ų
晶胞参数 a
4.7247
Å
晶胞参数 b
4.7247
Å
晶胞参数 c
5.8535
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.07
°

组成

元素组成(原子分数)
组成信息
化学式
V8HC3
V
8.00 · 66.7%
H
1.00 · 8.3%
C
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.1027
eV/atom
形成能
-0.3048
eV/atom
校正后总能量
-107.5175
eV
原始总能量
-107.5175
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
8.5339
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_227_spg21

分解产物

V4HC2 V V2C

计算时间

2023-07-10 12:20:42.732186

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: agm005996867).

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 agm005996867
data_agm005996867
_cell_length_a     4.72474
_cell_length_b     4.72474
_cell_length_c     5.85345
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.07330
_cell_volume       127.77751
_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 0.76113 0.23887 0.50000 1.00000
  V2 V 0.77074 0.22926 0.00000 1.00000
  V3 V 0.75294 0.72172 0.75342 1.00000
  V4 V 0.72172 0.75295 0.24658 1.00000
  V5 V 0.27828 0.24706 0.24658 1.00000
  V6 V 0.24706 0.27828 0.75342 1.00000
  V7 V 0.22926 0.77074 0.00000 1.00000
  V8 V 0.23887 0.76113 0.50000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  C1 C 0.00000 0.50000 0.25682 1.00000
  C2 C 0.50000 0.50000 0.00000 1.00000
  C3 C 0.50000 0.00000 0.74318 1.00000
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