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TiV(Fe2Si)2

Alexandria ALEX

Alex-ID: agm042008985 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
TiV(Fe2Si)2
Alex-ID
agm042008985
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
90.37
ų
晶胞参数 a
6.9237
Å
晶胞参数 b
6.9237
Å
晶胞参数 c
6.9237
Å
α 角
33.56
°
β 角
33.56
°
γ 角
33.56
°

组成

元素组成（原子分数）
组成信息
化学式
TiV(Fe2Si)2
Ti
1.00 · 12.5%
V
1.00 · 12.5%
Fe
4.00 · 50.0%
Si
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0018
eV/atom
形成能
-0.5775
eV/atom
校正后总能量
-66.3304
eV
原始总能量
-66.3303
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
4.8333
总磁矩
0.9071
μB

其他信息

原型 ID

ABC2D4_43_spg5

分解产物

VFe2Si TiFe2Si

计算时间

2024-11-13 16:20:55.976191

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: agm042008985).

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

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样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm042008985
data_agm042008985
_cell_length_a     6.92370
_cell_length_b     6.92370
_cell_length_c     6.92370
_cell_angle_alpha  33.56456
_cell_angle_beta   33.56456
_cell_angle_gamma  33.56456
_cell_volume       90.36891
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.37706 0.37706 0.37706 1.00000
  Fe2 Fe 0.87321 0.87321 0.87321 1.00000
  Fe3 Fe 0.12679 0.12679 0.12679 1.00000
  Fe4 Fe 0.62294 0.62294 0.62294 1.00000
  Si1 Si 0.75001 0.75001 0.75001 1.00000
  Si2 Si 0.24999 0.24999 0.24999 1.00000
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