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V(GaH3)2

Alexandria ALEX

Alex-ID: agm097889072 · 空间群: C2 (#5)

基础信息

化学式
V(GaH3)2
Alex-ID
agm097889072
元素数
3
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
85.28
ų
晶胞参数 a
3.3858
Å
晶胞参数 b
3.3456
Å
晶胞参数 c
7.8164
Å
α 角
100.72
°
β 角
101.08
°
γ 角
90.55
°

组成

元素组成(原子分数)
组成信息
化学式
V(GaH3)2
V
1.00 · 11.1%
Ga
2.00 · 22.2%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1340
eV/atom
形成能
0.0167
eV/atom
校正后总能量
-34.4651
eV
原始总能量
-34.4651
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.5543
eV
费米能级态密度
1.2121
总磁矩
0.9144
μB

其他信息

原型 ID

AB2C6_1634_spg12

分解产物

GaH6 V8Ga41 VH2

计算时间

2025-04-29 18:02:03

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: agm097889072).

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 agm097889072
data_agm097889072
_cell_length_a     3.38584
_cell_length_b     3.34561
_cell_length_c     7.81636
_cell_angle_alpha  100.72335
_cell_angle_beta   101.07686
_cell_angle_gamma  90.55152
_cell_volume       85.27991
_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 0.60079 0.40324 0.25035 1.00000
  Ga1 Ga 0.74849 0.81332 0.01985 1.00000
  Ga2 Ga 0.18721 0.25367 0.47953 1.00000
  H1 H 0.46628 0.31659 0.01342 1.00000
  H2 H 0.68169 0.52948 0.48674 1.00000
  H3 H 0.05212 0.40444 0.16041 1.00000
  H4 H 0.90038 0.73237 0.84088 1.00000
  H5 H 0.58920 0.94794 0.33974 1.00000
  H6 H 0.27384 0.09894 0.65908 1.00000
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