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TiGa2Fe

Alexandria ALEX

Alex-ID: agm002898528 · 空间群: I-42d (#122)

基础信息

化学式
TiGa2Fe
Alex-ID
agm002898528
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
131.84
ų
晶胞参数 a
3.7545
Å
晶胞参数 b
3.7545
Å
晶胞参数 c
9.7225
Å
α 角
78.87
°
β 角
78.87
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TiGa2Fe
Fe
2.00 · 25.0%
Ga
4.00 · 50.0%
Ti
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.4838
eV/atom
形成能
0.1056
eV/atom
校正后总能量
-43.9881
eV
原始总能量
-43.9881
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0092
eV
费米能级态密度
5.7460
总磁矩
2.3391
μB

其他信息

原型 ID

ABC2_234_spg122

分解产物

TiGa2 TiGaFe2 Ga3Fe

计算时间

2017-01-24 01:30:48

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: agm002898528).

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 agm002898528
data_agm002898528
_cell_length_a     3.75449
_cell_length_b     3.75449
_cell_length_c     9.72254
_cell_angle_alpha  78.86731
_cell_angle_beta   78.86731
_cell_angle_gamma  90.00000
_cell_volume       131.84240
_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
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  Ga1 Ga 0.63533 0.12500 0.25000 1.00000
  Ga2 Ga 0.11467 0.62500 0.25000 1.00000
  Ga3 Ga 0.37500 0.36467 0.75000 1.00000
  Ga4 Ga 0.87500 0.88533 0.75000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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