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V5ZnGe5

Alexandria ALEX

Alex-ID: agm003672497 · 空间群: C2/m (#12)

基础信息

化学式
V5ZnGe5
Alex-ID
agm003672497
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
175.09
ų
晶胞参数 a
4.7744
Å
晶胞参数 b
5.4232
Å
晶胞参数 c
9.5540
Å
α 角
123.54
°
β 角
90.00
°
γ 角
116.12
°

组成

元素组成(原子分数)
组成信息
化学式
V5ZnGe5
V
5.00 · 45.5%
Zn
1.00 · 9.1%
Ge
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.4711
eV/atom
形成能
0.1928
eV/atom
校正后总能量
-67.8369
eV
原始总能量
-67.8369
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
9.1214
总磁矩
0.0001
μB

其他信息

原型 ID

AB5C5_72_spg12

分解产物

V11Ge8 Ge Zn

计算时间

2022-04-09 19:24:57.501145

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: agm003672497).

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 agm003672497
data_agm003672497
_cell_length_a     4.77445
_cell_length_b     5.42324
_cell_length_c     9.55396
_cell_angle_alpha  123.54199
_cell_angle_beta   90.00000
_cell_angle_gamma  116.11561
_cell_volume       175.08696
_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 0.67942 0.35884 0.32147 1.00000
  V2 V 0.66756 0.33512 0.82951 1.00000
  V3 V 0.00000 0.00000 0.50000 1.00000
  V4 V 0.33244 0.66488 0.17049 1.00000
  V5 V 0.32058 0.64116 0.67853 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.88444 0.76887 0.17970 1.00000
  Ge2 Ge 0.67032 0.34063 0.57156 1.00000
  Ge3 Ge 0.50000 0.00000 0.00000 1.00000
  Ge4 Ge 0.32968 0.65937 0.42844 1.00000
  Ge5 Ge 0.11556 0.23113 0.82030 1.00000
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