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Th2Fe2Ge5Pt

Alexandria ALEX

Alex-ID: agm044694216 · 空间群: C2/c (#15)

基础信息

化学式
Th2Fe2Ge5Pt
Alex-ID
agm044694216
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
359.34
ų
晶胞参数 a
8.4466
Å
晶胞参数 b
8.4466
Å
晶胞参数 c
5.9686
Å
α 角
68.39
°
β 角
68.39
°
γ 角
92.95
°

组成

元素组成(原子分数)
组成信息
化学式
Th2Fe2Ge5Pt
Th
4.00 · 20.0%
Fe
4.00 · 20.0%
Ge
10.00 · 50.0%
Pt
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0345
eV/atom
形成能
-0.5883
eV/atom
校正后总能量
-133.6550
eV
原始总能量
-133.6550
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0554
eV
费米能级态密度
9.0685
总磁矩
0.0003
μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

ThFeGe3 Th(Fe2Ge3)2 ThGePt

计算时间

2024-11-01 19:04:20.763134

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: agm044694216).

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 agm044694216
data_agm044694216
_cell_length_a     8.44660
_cell_length_b     8.44660
_cell_length_c     5.96863
_cell_angle_alpha  68.38809
_cell_angle_beta   68.38809
_cell_angle_gamma  92.94594
_cell_volume       359.34300
_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 0.39938 0.13241 0.74307 1.00000
  Th2 Th 0.86759 0.60062 0.75693 1.00000
  Th3 Th 0.60062 0.86759 0.25693 1.00000
  Th4 Th 0.13241 0.39938 0.24307 1.00000
  Fe1 Fe 0.45952 0.73263 0.93696 1.00000
  Fe2 Fe 0.26737 0.54048 0.56304 1.00000
  Fe3 Fe 0.54048 0.26737 0.06304 1.00000
  Fe4 Fe 0.73263 0.45952 0.43696 1.00000
  Ge1 Ge 0.72036 0.93693 0.65538 1.00000
  Ge2 Ge 0.06307 0.27964 0.84462 1.00000
  Ge3 Ge 0.27964 0.06307 0.34462 1.00000
  Ge4 Ge 0.93693 0.72036 0.15538 1.00000
  Ge5 Ge 0.51220 0.48780 0.25000 1.00000
  Ge6 Ge 0.48780 0.51220 0.75000 1.00000
  Ge7 Ge 0.22353 0.77647 0.25000 1.00000
  Ge8 Ge 0.77647 0.22353 0.75000 1.00000
  Ge9 Ge 0.75443 0.24557 0.25000 1.00000
  Ge10 Ge 0.24557 0.75443 0.75000 1.00000
  Pt1 Pt 0.01025 0.98975 0.25000 1.00000
  Pt2 Pt 0.98975 0.01025 0.75000 1.00000
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