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Th6InFe2

Alexandria ALEX

Alex-ID: agm005706312 · 空间群: Immm (#71)

基础信息

化学式
Th6InFe2
Alex-ID
agm005706312
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
481.69
ų
晶胞参数 a
8.5749
Å
晶胞参数 b
8.5749
Å
晶胞参数 c
8.5749
Å
α 角
104.20
°
β 角
110.21
°
γ 角
114.16
°

组成

元素组成(原子分数)
组成信息
化学式
Th6InFe2
Th
12.00 · 66.7%
In
2.00 · 11.1%
Fe
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0928
eV/atom
形成能
-0.0577
eV/atom
校正后总能量
-129.4969
eV
原始总能量
-129.4969
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
24.8819
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_798_spg71

分解产物

Th6In2Fe Th3In5 Th7Fe3

计算时间

2023-07-07 01:57:46.755031

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: agm005706312).

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 agm005706312
data_agm005706312
_cell_length_a     8.57493
_cell_length_b     8.57493
_cell_length_c     8.57493
_cell_angle_alpha  104.19785
_cell_angle_beta   110.21009
_cell_angle_gamma  114.15867
_cell_volume       481.68801
_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
  Th1 Th 0.52028 0.70014 0.82014 1.00000
  Th2 Th 0.47972 0.29986 0.17986 1.00000
  Th3 Th 0.12000 0.29986 0.82014 1.00000
  Th4 Th 0.88000 0.70014 0.17986 1.00000
  Th5 Th 0.79249 0.76380 0.55629 1.00000
  Th6 Th 0.20751 0.23620 0.44371 1.00000
  Th7 Th 0.20751 0.76380 0.97132 1.00000
  Th8 Th 0.79249 0.23620 0.02868 1.00000
  Th9 Th 0.68900 0.35940 0.67040 1.00000
  Th10 Th 0.31100 0.64060 0.32960 1.00000
  Th11 Th 0.31100 0.98140 0.67040 1.00000
  Th12 Th 0.68900 0.01860 0.32960 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.36859 0.86859 1.00000
  Fe2 Fe 0.50000 0.63141 0.13141 1.00000
  Fe3 Fe 0.65394 0.00000 0.65394 1.00000
  Fe4 Fe 0.34606 1.00000 0.34606 1.00000
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