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Ti2V2Ge3

Alexandria ALEX

Alex-ID: agm003307635 · 空间群: C2/m (#12)

基础信息

化学式
Ti2V2Ge3
Alex-ID
agm003307635
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
113.59
ų
晶胞参数 a
3.3963
Å
晶胞参数 b
6.1563
Å
晶胞参数 c
6.2201
Å
α 角
113.79
°
β 角
105.84
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2V2Ge3
Ti
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
0.4136
eV/atom
形成能
-0.1482
eV/atom
校正后总能量
-48.9163
eV
原始总能量
-48.9162
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0088
eV
费米能级态密度
4.5908
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B2C3_275_spg12

分解产物

Ti3V2Ge3 Ti2V4Ge5 Ti4V2Ge5

计算时间

2022-02-04 00:14:32.777402

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: agm003307635).

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 agm003307635
data_agm003307635
_cell_length_a     3.39631
_cell_length_b     6.15631
_cell_length_c     6.22012
_cell_angle_alpha  113.78772
_cell_angle_beta   105.84346
_cell_angle_gamma  90.00000
_cell_volume       113.58601
_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
  Ti1 Ti 0.62377 0.87654 0.24755 1.00000
  Ti2 Ti 0.37623 0.12346 0.75245 1.00000
  V1 V 0.91830 0.80675 0.83659 1.00000
  V2 V 0.08170 0.19325 0.16341 1.00000
  Ge1 Ge 0.00000 0.50000 0.00000 1.00000
  Ge2 Ge 0.23883 0.66891 0.47765 1.00000
  Ge3 Ge 0.76117 0.33109 0.52235 1.00000
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