导航

HEAS Data Platform · 材料科学计算数据库

V3H

Alexandria ALEX

Alex-ID: agm003296289 · 空间群: I-4 (#82)

基础信息

化学式
V3H
Alex-ID
agm003296289
元素数
2
位点数
16
空间群
I-4 (#82)
晶系
tetragonal
体积
175.37
ų
晶胞参数 a
4.6138
Å
晶胞参数 b
6.5827
Å
晶胞参数 c
6.5827
Å
α 角
82.95
°
β 角
69.49
°
γ 角
69.49
°

组成

元素组成(原子分数)
组成信息
化学式
V3H
V
12.00 · 75.0%
H
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.2614
eV/atom
形成能
0.1169
eV/atom
校正后总能量
-120.5122
eV
原始总能量
-120.5122
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
16.1213
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_1735_spg82

分解产物

V2H V

计算时间

2022-01-17 09:27:55.882058

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: agm003296289).

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 agm003296289
data_agm003296289
_cell_length_a     4.61383
_cell_length_b     6.58270
_cell_length_c     6.58270
_cell_angle_alpha  82.94536
_cell_angle_beta   69.48510
_cell_angle_gamma  69.48510
_cell_volume       175.37184
_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 0.37857 0.01057 0.80005 1.00000
  V2 V 0.18919 0.98943 0.19995 1.00000
  V3 V 0.82137 0.80005 0.98943 1.00000
  V4 V 0.61086 0.19995 0.01057 1.00000
  V5 V 0.48703 0.40959 0.68315 1.00000
  V6 V 0.57977 0.59041 0.31685 1.00000
  V7 V 0.82982 0.68315 0.59041 1.00000
  V8 V 0.10338 0.31685 0.40959 1.00000
  V9 V 0.07889 0.92703 0.60990 1.00000
  V10 V 0.61582 0.07297 0.39010 1.00000
  V11 V 0.31121 0.60990 0.07297 1.00000
  V12 V 0.99408 0.39010 0.92703 1.00000
  H1 H 0.91095 0.23257 0.72667 1.00000
  H2 H 0.87019 0.76743 0.27333 1.00000
  H3 H 0.36237 0.72667 0.76743 1.00000
  H4 H 0.85648 0.27333 0.23257 1.00000
获取直接链接