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Ta3Fe4

Alexandria ALEX

Alex-ID: agm005487588 · 空间群: I4/mmm (#139)

基础信息

化学式
Ta3Fe4
Alex-ID
agm005487588
元素数
2
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
100.13
ų
晶胞参数 a
10.6567
Å
晶胞参数 b
10.6567
Å
晶胞参数 c
10.6567
Å
α 角
163.28
°
β 角
163.28
°
γ 角
23.73
°

组成

元素组成(原子分数)
组成信息
化学式
Ta3Fe4
Ta
3.00 · 42.9%
Fe
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1161
eV/atom
形成能
-0.0952
eV/atom
校正后总能量
-70.0748
eV
原始总能量
-70.0748
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0083
eV
费米能级态密度
3.4302
总磁矩
6.7252
μB

其他信息

原型 ID

A3B4_21_spg139

分解产物

TaFe2 Ta6Fe7

计算时间

2023-03-17 23:26:28.432786

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: agm005487588).

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 agm005487588
data_agm005487588
_cell_length_a     10.65665
_cell_length_b     10.65665
_cell_length_c     10.65665
_cell_angle_alpha  163.28155
_cell_angle_beta   163.28155
_cell_angle_gamma  23.72889
_cell_volume       100.12610
_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 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.70543 0.70543 0.00000 1.00000
  Ta3 Ta 0.29457 0.29457 0.00000 1.00000
  Fe1 Fe 0.86446 0.86446 0.00000 1.00000
  Fe2 Fe 0.57036 0.57036 0.00000 1.00000
  Fe3 Fe 0.42964 0.42964 0.00000 1.00000
  Fe4 Fe 0.13554 0.13554 0.00000 1.00000
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