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Ti3V4

Alexandria ALEX

Alex-ID: agm010137013 · 空间群: Cm (#8)

基础信息

化学式
Ti3V4
Alex-ID
agm010137013
元素数
2
位点数
7
空间群
Cm (#8)
晶系
monoclinic
体积
105.28
ų
晶胞参数 a
5.1512
Å
晶胞参数 b
5.1512
Å
晶胞参数 c
7.0135
Å
α 角
81.42
°
β 角
81.42
°
γ 角
34.94
°

组成

元素组成(原子分数)
组成信息
化学式
Ti3V4
Ti
3.00 · 42.9%
V
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0543
eV/atom
形成能
0.0543
eV/atom
校正后总能量
-59.7791
eV
原始总能量
-59.7791
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0164
eV
费米能级态密度
11.4149
总磁矩
-0.0005
μB

其他信息

原型 ID

A3B4_2051_spg2

分解产物

V Ti

计算时间

2024-10-22 03:11:13.828834

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: agm010137013).

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 agm010137013
data_agm010137013
_cell_length_a     5.15123
_cell_length_b     5.15123
_cell_length_c     7.01352
_cell_angle_alpha  81.41584
_cell_angle_beta   81.41584
_cell_angle_gamma  34.94460
_cell_volume       105.28477
_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 0.00753 0.00753 0.00394 1.00000
  Ti2 Ti 0.27138 0.27138 0.12220 1.00000
  Ti3 Ti 0.85867 0.85867 0.42788 1.00000
  V1 V 0.58322 0.58322 0.31978 1.00000
  V2 V 0.13299 0.13299 0.57989 1.00000
  V3 V 0.42563 0.42563 0.72166 1.00000
  V4 V 0.72058 0.72058 0.82466 1.00000
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