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Ti2Fe2Co5

Alexandria ALEX

Alex-ID: agm009809592 · 空间群: C2/m (#12)

基础信息

化学式
Ti2Fe2Co5
Alex-ID
agm009809592
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
107.18
ų
晶胞参数 a
4.5489
Å
晶胞参数 b
4.5489
Å
晶胞参数 c
7.6541
Å
α 角
69.51
°
β 角
69.51
°
γ 角
47.07
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2Fe2Co5
Ti
2.00 · 22.2%
Fe
2.00 · 22.2%
Co
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0926
eV/atom
形成能
-0.1315
eV/atom
校正后总能量
-69.5179
eV
原始总能量
-69.5179
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0204
eV
费米能级态密度
12.1934
总磁矩
8.8637
μB

其他信息

原型 ID

A2B2C5_369_spg12

分解产物

Fe5Co3 TiFe2 TiCo3

计算时间

2024-04-20 04:33:30.630533

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: agm009809592).

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 agm009809592
data_agm009809592
_cell_length_a     4.54891
_cell_length_b     4.54891
_cell_length_c     7.65409
_cell_angle_alpha  69.50831
_cell_angle_beta   69.50831
_cell_angle_gamma  47.07281
_cell_volume       107.18398
_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 0.66859 0.66859 0.78264 1.00000
  Ti2 Ti 0.33141 0.33141 0.21736 1.00000
  Fe1 Fe 0.00670 0.00670 0.65864 1.00000
  Fe2 Fe 0.99330 0.99330 0.34136 1.00000
  Co1 Co 0.65993 0.65993 0.44949 1.00000
  Co2 Co 0.34007 0.34007 0.55051 1.00000
  Co3 Co 0.66604 0.66604 0.11166 1.00000
  Co4 Co 0.33396 0.33396 0.88834 1.00000
  Co5 Co 0.00000 0.00000 0.00000 1.00000
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