V3H2

Alexandria ALEX

Alex-ID: agm007290122 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

V3H2

Alex-ID

agm007290122

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

90.37

Å³

晶胞参数 a

4.4142

晶胞参数 b

5.1444

晶胞参数 c

5.1512

α 角

94.96

β 角

115.14

γ 角

115.38

组成

元素组成（原子分数）

组成信息

化学式

V3H2

6.00 · 60.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.0095

eV/atom

形成能

-0.2202

eV/atom

校正后总能量

-69.8721

原始总能量

-69.8721

电子结构

间接带隙

0.0000

直接带隙

0.0267

费米能级态密度

5.9628

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3_913_spg43

分解产物

V3H2

计算时间

2024-05-09 19:38:35.111212

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: agm007290122).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007290122
data_agm007290122
_cell_length_a     4.41418
_cell_length_b     5.14444
_cell_length_c     5.15119
_cell_angle_alpha  94.95899
_cell_angle_beta   115.14021
_cell_angle_gamma  115.38307
_cell_volume       90.36699
_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 0.90730 0.75042 0.09519 1.00000
  V2 V 0.09270 0.24958 0.90481 1.00000
  V3 V 0.24606 0.73748 0.73991 1.00000
  V4 V 0.40794 0.24054 0.58297 1.00000
  V5 V 0.59206 0.75946 0.41703 1.00000
  V6 V 0.75394 0.26252 0.26009 1.00000
  H1 H 0.63569 0.12027 0.88040 1.00000
  H2 H 0.79020 0.62544 0.71372 1.00000
  H3 H 0.36431 0.87973 0.11960 1.00000
  H4 H 0.20980 0.37456 0.28628 1.00000

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