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V7Ge4H

Alexandria ALEX

Alex-ID: agm003664526 · 空间群: C2/m (#12)

基础信息

化学式
V7Ge4H
Alex-ID
agm003664526
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
169.52
ų
晶胞参数 a
3.1863
Å
晶胞参数 b
6.8358
Å
晶胞参数 c
8.1619
Å
α 角
88.42
°
β 角
78.74
°
γ 角
76.52
°

组成

元素组成(原子分数)
组成信息
化学式
V7Ge4H
V
7.00 · 58.3%
Ge
4.00 · 33.3%
H
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2908
eV/atom
形成能
-0.0870
eV/atom
校正后总能量
-86.5840
eV
原始总能量
-86.5840
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
8.4454
总磁矩
0.0001
μB

其他信息

原型 ID

AB4C7_116_spg12

分解产物

V5Ge3 V5Ge3H V3Ge

计算时间

2022-04-20 08:37:52.480195

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: agm003664526).

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 agm003664526
data_agm003664526
_cell_length_a     3.18627
_cell_length_b     6.83579
_cell_length_c     8.16188
_cell_angle_alpha  88.41838
_cell_angle_beta   78.74404
_cell_angle_gamma  76.52281
_cell_volume       169.52095
_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 0.87401 0.74653 0.50545 1.00000
  V2 V 0.12599 0.25347 0.49455 1.00000
  V3 V 0.08974 0.72072 0.09979 1.00000
  V4 V 0.91026 0.27928 0.90021 1.00000
  V5 V 0.43108 0.46830 0.66953 1.00000
  V6 V 0.50000 0.00000 0.00000 1.00000
  V7 V 0.56892 0.53170 0.33047 1.00000
  Ge1 Ge 0.61373 0.07756 0.69497 1.00000
  Ge2 Ge 0.38627 0.92244 0.30503 1.00000
  Ge3 Ge 0.74243 0.68027 0.83487 1.00000
  Ge4 Ge 0.25757 0.31973 0.16513 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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