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TiV11

Alexandria ALEX

Alex-ID: agm065219045 · 空间群: Immm (#71)

基础信息

化学式
TiV11
Alex-ID
agm065219045
元素数
2
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
165.39
ų
晶胞参数 a
7.3483
Å
晶胞参数 b
7.3483
Å
晶胞参数 c
7.3483
Å
α 角
146.05
°
β 角
131.09
°
γ 角
60.87
°

组成

元素组成(原子分数)
组成信息
化学式
TiV11
Ti
1.00 · 8.3%
V
11.00 · 91.7%

能量与稳定性

凸包上方能量
0.0237
eV/atom
形成能
0.0237
eV/atom
校正后总能量
-107.9152
eV
原始总能量
-107.9152
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
24.0452
总磁矩
0.0001
μB

其他信息

原型 ID

AB11_7_spg119

分解产物

V Ti

计算时间

2024-08-15 02:31:56.239120

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: agm065219045).

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 agm065219045
data_agm065219045
_cell_length_a     7.34828
_cell_length_b     7.34828
_cell_length_c     7.34828
_cell_angle_alpha  146.04880
_cell_angle_beta   131.09214
_cell_angle_gamma  60.87049
_cell_volume       165.39287
_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 0.00000 0.50000 0.50000 1.00000
  V1 V 0.42757 0.67189 0.75568 1.00000
  V2 V 0.91621 0.67189 0.24432 1.00000
  V3 V 0.26534 0.00000 0.26534 1.00000
  V4 V 0.73466 0.00000 0.73466 1.00000
  V5 V 0.08379 0.32811 0.75568 1.00000
  V6 V 0.57243 0.32811 0.24432 1.00000
  V7 V 0.83467 0.83467 0.00000 1.00000
  V8 V 0.66773 0.16773 0.50000 1.00000
  V9 V 0.50000 0.50000 0.00000 1.00000
  V10 V 0.33227 0.83227 0.50000 1.00000
  V11 V 0.16533 0.16533 0.00000 1.00000
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