导航

HEAS Data Platform · 材料科学计算数据库

TaFe5

Alexandria ALEX

Alex-ID: agm005446004 · 空间群: P4/mmm (#123)

基础信息

化学式
TaFe5
Alex-ID
agm005446004
元素数
2
位点数
6
空间群
P4/mmm (#123)
晶系
tetragonal
体积
75.62
ų
晶胞参数 a
2.9811
Å
晶胞参数 b
2.9811
Å
晶胞参数 c
8.5085
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TaFe5
Ta
1.00 · 16.7%
Fe
5.00 · 83.3%

能量与稳定性

凸包上方能量
0.0692
eV/atom
形成能
-0.0354
eV/atom
校正后总能量
-54.3783
eV
原始总能量
-54.3783
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
3.4870
总磁矩
10.3253
μB

其他信息

原型 ID

AB5_254_spg123

分解产物

TaFe2 Fe

计算时间

2023-03-22 18:56:35.807366

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: agm005446004).

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 agm005446004
data_agm005446004
_cell_length_a     2.98114
_cell_length_b     2.98114
_cell_length_c     8.50854
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       75.61704
_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
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.82123 1.00000
  Fe2 Fe 0.00000 0.00000 0.17877 1.00000
  Fe3 Fe 0.50000 0.50000 0.66121 1.00000
  Fe4 Fe 0.50000 0.50000 0.33879 1.00000
  Fe5 Fe 0.00000 0.00000 0.50000 1.00000
获取直接链接