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Tm12In3Fe2

Alexandria ALEX

Alex-ID: agm007972452 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Tm12In3Fe2
Alex-ID
agm007972452
元素数
3
位点数
17
空间群
I4/mmm (#139)
晶系
tetragonal
体积
444.47
ų
晶胞参数 a
8.3279
Å
晶胞参数 b
8.3279
Å
晶胞参数 c
8.3279
Å
α 角
110.08
°
β 角
110.08
°
γ 角
108.27
°

组成

元素组成（原子分数）
组成信息
化学式
Tm12In3Fe2
Tm
12.00 · 70.6%
In
3.00 · 17.6%
Fe
2.00 · 11.8%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2322
eV/atom
校正后总能量
-82.8400
eV
原始总能量
-82.8400
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
9.5431
总磁矩
0.4150
μB

其他信息

原型 ID

A2B3C12_89_spg139

分解产物

Tm12In3Fe2

计算时间

2024-10-03 19:19:11.875282

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: agm007972452).

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 agm007972452
data_agm007972452
_cell_length_a     8.32794
_cell_length_b     8.32794
_cell_length_c     8.32794
_cell_angle_alpha  110.07709
_cell_angle_beta   110.07709
_cell_angle_gamma  108.26615
_cell_volume       444.47447
_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
  Tm1 Tm 0.30370 0.69630 0.00000 1.00000
  Tm2 Tm 0.69630 0.30370 0.00000 1.00000
  Tm3 Tm 0.69630 0.69630 0.39261 1.00000
  Tm4 Tm 0.30370 0.30370 0.60739 1.00000
  Tm5 Tm 0.21085 0.96411 0.75326 1.00000
  Tm6 Tm 0.78915 0.03589 0.24674 1.00000
  Tm7 Tm 0.21085 0.45759 0.24674 1.00000
  Tm8 Tm 0.96411 0.21085 0.75326 1.00000
  Tm9 Tm 0.78915 0.54241 0.75326 1.00000
  Tm10 Tm 0.03589 0.78915 0.24674 1.00000
  Tm11 Tm 0.45759 0.21085 0.24674 1.00000
  Tm12 Tm 0.54241 0.78915 0.75326 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  In3 In 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.38878 0.38878 0.00000 1.00000
  Fe2 Fe 0.61122 0.61122 0.00000 1.00000
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