Th3Sb4Pd3

Alexandria ALEX

Alex-ID: agm005682437 · 空间群: I-43d (#220)

Alexandria Database API

基础信息

化学式

Th3Sb4Pd3

Alex-ID

agm005682437

元素数

位点数

空间群

I-43d (#220)

晶系

cubic

体积

489.51

Å³

晶胞参数 a

8.5992

晶胞参数 b

8.5992

晶胞参数 c

8.5992

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Th3Sb4Pd3

6.00 · 30.0%

8.00 · 40.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.0478

eV/atom

校正后总能量

-129.6272

原始总能量

-129.6272

电子结构

间接带隙

0.7344

直接带隙

0.9984

费米能级态密度

-0.1832

总磁矩

0.0000

μB

其他信息

原型 ID

A3B3C4_1_spg220

分解产物

Th3Sb4Pd3

计算时间

2023-06-29 08:48:37.478803

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: agm005682437).

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 agm005682437
data_agm005682437
_cell_length_a     8.59925
_cell_length_b     8.59925
_cell_length_c     8.59925
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       489.50766
_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 0.62500 0.75000 0.87500 1.00000
  Th2 Th 0.87500 0.25000 0.62500 1.00000
  Th3 Th 0.12500 0.37500 0.25000 1.00000
  Th4 Th 0.37500 0.12500 0.75000 1.00000
  Th5 Th 0.25000 0.87500 0.12500 1.00000
  Th6 Th 0.75000 0.62500 0.37500 1.00000
  Sb1 Sb 1.00000 1.00000 0.32951 1.00000
  Sb2 Sb 0.50000 0.32951 0.50000 1.00000
  Sb3 Sb 0.67049 0.17049 0.17049 1.00000
  Sb4 Sb 1.00000 1.00000 0.82951 1.00000
  Sb5 Sb 0.82951 0.50000 1.00000 1.00000
  Sb6 Sb 0.50000 0.82951 0.50000 1.00000
  Sb7 Sb 0.32951 0.50000 1.00000 1.00000
  Sb8 Sb 0.17049 0.67049 0.67049 1.00000
  Pd1 Pd 0.12500 0.75000 0.37500 1.00000
  Pd2 Pd 0.37500 0.25000 0.12500 1.00000
  Pd3 Pd 0.62500 0.87500 0.25000 1.00000
  Pd4 Pd 0.87500 0.62500 0.75000 1.00000
  Pd5 Pd 0.25000 0.37500 0.62500 1.00000
  Pd6 Pd 0.75000 0.12500 0.87500 1.00000

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