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Th2Fe12Ge7

Alexandria ALEX

Alex-ID: agm005659610 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Th2Fe12Ge7
Alex-ID
agm005659610
元素数
3
位点数
21
空间群
P-6 (#174)
晶系
hexagonal
体积
306.11
ų
晶胞参数 a
4.0028
Å
晶胞参数 b
9.3970
Å
晶胞参数 c
9.3970
Å
α 角
120.00
°
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
Th2Fe12Ge7
Th
2.00 · 9.5%
Fe
12.00 · 57.1%
Ge
7.00 · 33.3%

能量与稳定性

凸包上方能量
0.0743
eV/atom
形成能
-0.2143
eV/atom
校正后总能量
-153.2181
eV
原始总能量
-153.2181
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
19.6728
总磁矩
22.7900
μB

其他信息

原型 ID

A2B7C12_14_spg174

分解产物

Fe5Ge Th(FeGe)2 Th(Fe2Ge3)2

计算时间

2023-06-21 07:38:38.700924

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: agm005659610).

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 agm005659610
data_agm005659610
_cell_length_a     4.00277
_cell_length_b     9.39703
_cell_length_c     9.39703
_cell_angle_alpha  119.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.10640
_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 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.66667 0.33333 1.00000
  Fe1 Fe 0.50000 0.93260 0.63044 1.00000
  Fe2 Fe 0.50000 0.69785 0.06740 1.00000
  Fe3 Fe 0.50000 0.36956 0.30215 1.00000
  Fe4 Fe 0.50000 0.24416 0.76641 1.00000
  Fe5 Fe 0.50000 0.52225 0.75584 1.00000
  Fe6 Fe 0.50000 0.23359 0.47775 1.00000
  Fe7 Fe 0.00000 0.04041 0.52990 1.00000
  Fe8 Fe 0.00000 0.48950 0.95959 1.00000
  Fe9 Fe 0.00000 0.47010 0.51050 1.00000
  Fe10 Fe 0.00000 0.79977 0.69286 1.00000
  Fe11 Fe 0.00000 0.89308 0.20023 1.00000
  Fe12 Fe 0.00000 0.30714 0.10692 1.00000
  Ge1 Ge 0.00000 0.33333 0.66667 1.00000
  Ge2 Ge 0.00000 0.09669 0.81149 1.00000
  Ge3 Ge 0.00000 0.71480 0.90331 1.00000
  Ge4 Ge 0.00000 0.18851 0.28520 1.00000
  Ge5 Ge 0.50000 0.63893 0.56948 1.00000
  Ge6 Ge 0.50000 0.93055 0.36107 1.00000
  Ge7 Ge 0.50000 0.43052 0.06945 1.00000
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