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Ti2FeSe4

Alexandria ALEX

Alex-ID: agm005487235 · 空间群: C2/m (#12)

基础信息

化学式
Ti2FeSe4
Alex-ID
agm005487235
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
133.57
ų
晶胞参数 a
6.9927
Å
晶胞参数 b
6.9927
Å
晶胞参数 c
6.2457
Å
α 角
63.59
°
β 角
63.59
°
γ 角
29.51
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2FeSe4
Ti
2.00 · 28.6%
Fe
1.00 · 14.3%
Se
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0601
eV/atom
形成能
-0.8940
eV/atom
校正后总能量
-44.4732
eV
原始总能量
-44.4732
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
5.9271
总磁矩
2.3278
μB

其他信息

原型 ID

AB2C4_22_spg12

分解产物

TiSe2 Fe

计算时间

2023-03-18 02:47:13.858249

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: agm005487235).

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 agm005487235
data_agm005487235
_cell_length_a     6.99270
_cell_length_b     6.99270
_cell_length_c     6.24571
_cell_angle_alpha  63.59441
_cell_angle_beta   63.59441
_cell_angle_gamma  29.50699
_cell_volume       133.56922
_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 0.74967 0.74967 0.23160 1.00000
  Ti2 Ti 0.25033 0.25033 0.76840 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.62441 0.62441 0.70471 1.00000
  Se2 Se 0.88367 0.88367 0.78225 1.00000
  Se3 Se 0.37559 0.37559 0.29529 1.00000
  Se4 Se 0.11633 0.11633 0.21775 1.00000
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