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Hf2V2Ge3

Alexandria ALEX

Alex-ID: agm003307662 · 空间群: C2/m (#12)

基础信息

化学式
Hf2V2Ge3
Alex-ID
agm003307662
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
118.37
ų
晶胞参数 a
3.6099
Å
晶胞参数 b
6.8130
Å
晶胞参数 c
5.4961
Å
α 角
110.73
°
β 角
109.17
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Hf2V2Ge3
Hf
2.00 · 28.6%
V
2.00 · 28.6%
Ge
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.2721
eV/atom
形成能
-0.3210
eV/atom
校正后总能量
-54.2431
eV
原始总能量
-54.2431
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0606
eV
费米能级态密度
3.8425
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_157_spg12

分解产物

Hf2V3Ge4 Hf5Ge4 HfVGe

计算时间

2022-02-04 15:11:07.544268

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: agm003307662).

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 agm003307662
data_agm003307662
_cell_length_a     3.60987
_cell_length_b     6.81295
_cell_length_c     5.49609
_cell_angle_alpha  110.72545
_cell_angle_beta   109.17188
_cell_angle_gamma  90.00000
_cell_volume       118.37325
_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
  Hf1 Hf 0.40088 0.24833 0.80176 1.00000
  Hf2 Hf 0.59912 0.75167 0.19824 1.00000
  V1 V 0.13467 0.42537 0.26934 1.00000
  V2 V 0.86533 0.57463 0.73066 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.30987 0.79917 0.61974 1.00000
  Ge3 Ge 0.69013 0.20083 0.38026 1.00000
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