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Ti5AlNi3

Alexandria ALEX

Alex-ID: agm003563014 · 空间群: C2/m (#12)

基础信息

化学式
Ti5AlNi3
Alex-ID
agm003563014
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
290.43
ų
晶胞参数 a
5.7350
Å
晶胞参数 b
5.7350
Å
晶胞参数 c
9.2432
Å
α 角
81.86
°
β 角
81.86
°
γ 角
76.21
°

组成

元素组成(原子分数)
组成信息
化学式
Ti5AlNi3
Ti
10.00 · 55.6%
Al
2.00 · 11.1%
Ni
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.4189
eV/atom
形成能
0.0285
eV/atom
校正后总能量
-120.6300
eV
原始总能量
-120.6300
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
23.6767
总磁矩
1.7682
μB

其他信息

原型 ID

AB3C5_200_spg12

分解产物

Ti3Al Ti2Ni TiAlNi2

计算时间

2022-03-24 19:33:41.655704

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: agm003563014).

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 agm003563014
data_agm003563014
_cell_length_a     5.73504
_cell_length_b     5.73504
_cell_length_c     9.24316
_cell_angle_alpha  81.85908
_cell_angle_beta   81.85908
_cell_angle_gamma  76.21244
_cell_volume       290.43338
_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 0.99212 0.41494 0.33883 1.00000
  Ti2 Ti 0.31782 0.68218 0.00000 1.00000
  Ti3 Ti 0.72657 0.72657 0.12531 1.00000
  Ti4 Ti 0.47474 0.47474 0.31898 1.00000
  Ti5 Ti 0.52526 0.52526 0.68102 1.00000
  Ti6 Ti 0.27343 0.27343 0.87469 1.00000
  Ti7 Ti 0.41494 0.99212 0.33883 1.00000
  Ti8 Ti 0.68218 0.31782 0.00000 1.00000
  Ti9 Ti 0.00788 0.58506 0.66117 1.00000
  Ti10 Ti 0.58506 0.00788 0.66117 1.00000
  Al1 Al 0.03571 0.03571 0.74246 1.00000
  Al2 Al 0.96429 0.96429 0.25754 1.00000
  Ni1 Ni 0.76376 0.76376 0.86868 1.00000
  Ni2 Ni 0.73467 0.73467 0.45250 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Ni4 Ni 0.00000 0.00000 0.50000 1.00000
  Ni5 Ni 0.23624 0.23624 0.13132 1.00000
  Ni6 Ni 0.26533 0.26533 0.54750 1.00000
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