Th2Fe2Ge5Pd

Alexandria ALEX

Alex-ID: agm040585378 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Th2Fe2Ge5Pd

Alex-ID

agm040585378

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

358.35

Å³

晶胞参数 a

8.4261

晶胞参数 b

8.4261

晶胞参数 c

5.9621

α 角

68.58

β 角

68.58

γ 角

92.97

组成

元素组成（原子分数）

组成信息

化学式

Th2Fe2Ge5Pd

4.00 · 20.0%

10.00 · 50.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5846

eV/atom

校正后总能量

-131.7909

原始总能量

-131.7909

电子结构

间接带隙

0.0000

直接带隙

0.0245

费米能级态密度

8.5653

总磁矩

-0.0008

μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

Th2Fe2Ge5Pd

计算时间

2024-08-25 22:30:20.051675

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: agm040585378).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm040585378
data_agm040585378
_cell_length_a     8.42609
_cell_length_b     8.42609
_cell_length_c     5.96212
_cell_angle_alpha  68.57656
_cell_angle_beta   68.57656
_cell_angle_gamma  92.96848
_cell_volume       358.35480
_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 0.40171 0.13302 0.73947 1.00000
  Th2 Th 0.86698 0.59829 0.76053 1.00000
  Th3 Th 0.59829 0.86698 0.26053 1.00000
  Th4 Th 0.13302 0.40171 0.23947 1.00000
  Fe1 Fe 0.45604 0.73192 0.94023 1.00000
  Fe2 Fe 0.26808 0.54396 0.55977 1.00000
  Fe3 Fe 0.54396 0.26808 0.05977 1.00000
  Fe4 Fe 0.73192 0.45604 0.44023 1.00000
  Ge1 Ge 0.72014 0.93329 0.66239 1.00000
  Ge2 Ge 0.06671 0.27986 0.83761 1.00000
  Ge3 Ge 0.27986 0.06671 0.33761 1.00000
  Ge4 Ge 0.93329 0.72014 0.16239 1.00000
  Ge5 Ge 0.51205 0.48795 0.25000 1.00000
  Ge6 Ge 0.48795 0.51205 0.75000 1.00000
  Ge7 Ge 0.22007 0.77993 0.25000 1.00000
  Ge8 Ge 0.77993 0.22007 0.75000 1.00000
  Ge9 Ge 0.75906 0.24094 0.25000 1.00000
  Ge10 Ge 0.24094 0.75906 0.75000 1.00000
  Pd1 Pd 0.00370 0.99630 0.25000 1.00000
  Pd2 Pd 0.99630 0.00370 0.75000 1.00000

获取直接链接