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Ti3V5

Alexandria ALEX

Alex-ID: agm044783929 · 空间群: C2 (#5)

基础信息

化学式
Ti3V5
Alex-ID
agm044783929
元素数
2
位点数
8
空间群
C2 (#5)
晶系
monoclinic
体积
120.46
ų
晶胞参数 a
4.9295
Å
晶胞参数 b
4.9318
Å
晶胞参数 c
4.9718
Å
α 角
88.53
°
β 角
88.48
°
γ 角
94.15
°

组成

元素组成(原子分数)
组成信息
化学式
Ti3V5
Ti
3.00 · 37.5%
V
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.1354
eV/atom
形成能
0.1354
eV/atom
校正后总能量
-68.1945
eV
原始总能量
-68.1945
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
13.6141
总磁矩
0.0002
μB

其他信息

原型 ID

A3B5_29_spg65

分解产物

V Ti

计算时间

2024-10-22 21:22:18.857111

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: agm044783929).

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 agm044783929
data_agm044783929
_cell_length_a     4.92949
_cell_length_b     4.93179
_cell_length_c     4.97182
_cell_angle_alpha  88.53430
_cell_angle_beta   88.47820
_cell_angle_gamma  94.15475
_cell_volume       120.46477
_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 0.32057 0.77122 0.97065 1.00000
  Ti2 Ti 0.53647 0.29290 0.71960 1.00000
  Ti3 Ti 0.79876 0.55512 0.22174 1.00000
  V1 V 0.25139 0.24333 0.22525 1.00000
  V2 V 0.04055 0.34762 0.71174 1.00000
  V3 V 0.74421 0.05101 0.23002 1.00000
  V4 V 0.84863 0.84044 0.71628 1.00000
  V5 V 0.31013 0.78162 0.47059 1.00000
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