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Ti2Al5V2

Alexandria ALEX

Alex-ID: agm003316645 · 空间群: C2/m (#12)

基础信息

化学式
Ti2Al5V2
Alex-ID
agm003316645
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
138.54
ų
晶胞参数 a
3.6546
Å
晶胞参数 b
6.3395
Å
晶胞参数 c
6.6636
Å
α 角
109.51
°
β 角
90.00
°
γ 角
106.75
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2Al5V2
Ti
2.00 · 22.2%
Al
5.00 · 55.6%
V
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1077
eV/atom
形成能
-0.2450
eV/atom
校正后总能量
-54.9598
eV
原始总能量
-54.9598
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
6.5336
总磁矩
0.0030
μB

其他信息

原型 ID

A2B2C5_199_spg12

分解产物

TiAl2 AlV3 AlV

计算时间

2022-01-19 06:54:03.400634

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: agm003316645).

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 agm003316645
data_agm003316645
_cell_length_a     3.65460
_cell_length_b     6.33946
_cell_length_c     6.66361
_cell_angle_alpha  109.51401
_cell_angle_beta   90.00000
_cell_angle_gamma  106.75274
_cell_volume       138.54442
_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 0.10668 0.21336 0.65641 1.00000
  Ti2 Ti 0.89332 0.78664 0.34359 1.00000
  Al1 Al 0.33324 0.66647 0.00161 1.00000
  Al2 Al 0.66676 0.33353 0.99839 1.00000
  Al3 Al 0.22137 0.44274 0.34156 1.00000
  Al4 Al 0.77863 0.55726 0.65844 1.00000
  Al5 Al 0.00000 0.00000 0.00000 1.00000
  V1 V 0.44223 0.88446 0.68262 1.00000
  V2 V 0.55777 0.11554 0.31738 1.00000
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