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Ti3NbV4

Alexandria ALEX

Alex-ID: agm017333183 · 空间群: Immm (#71)

基础信息

化学式
Ti3NbV4
Alex-ID
agm017333183
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
123.10
ų
晶胞参数 a
9.2325
Å
晶胞参数 b
9.2325
Å
晶胞参数 c
9.2325
Å
α 角
160.55
°
β 角
151.96
°
γ 角
34.36
°

组成

元素组成(原子分数)
组成信息
化学式
Ti3NbV4
Ti
3.00 · 37.5%
Nb
1.00 · 12.5%
V
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0809
eV/atom
形成能
0.0586
eV/atom
校正后总能量
-69.7602
eV
原始总能量
-69.7602
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
14.4251
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_436_spg65

分解产物

NbV2 Ti V

计算时间

2024-10-22 21:18:06.901880

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: agm017333183).

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 agm017333183
data_agm017333183
_cell_length_a     9.23251
_cell_length_b     9.23251
_cell_length_c     9.23251
_cell_angle_alpha  160.54528
_cell_angle_beta   151.96166
_cell_angle_gamma  34.35690
_cell_volume       123.09547
_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 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.36439 0.86439 0.50000 1.00000
  Ti3 Ti 0.63561 0.13561 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  V1 V 0.13216 0.63216 0.50000 1.00000
  V2 V 0.86784 0.36784 0.50000 1.00000
  V3 V 0.75754 0.75754 0.00000 1.00000
  V4 V 0.24246 0.24246 0.00000 1.00000
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