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Th8Pt7Rh

Alexandria ALEX

Alex-ID: agm044992403 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Th8Pt7Rh
Alex-ID
agm044992403
元素数
3
位点数
16
空间群
Fm-3m (#225)
晶系
cubic
体积
415.51
ų
晶胞参数 a
8.3759
Å
晶胞参数 b
8.3759
Å
晶胞参数 c
8.3759
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th8Pt7Rh
Th
8.00 · 50.0%
Pt
7.00 · 43.8%
Rh
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0283
eV/atom
形成能
-1.1407
eV/atom
校正后总能量
-127.5978
eV
原始总能量
-127.5978
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
10.8705
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C8_4_spg225

分解产物

Th2PtRh ThPt

计算时间

2025-03-23 07:19:35

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: agm044992403).

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 agm044992403
data_agm044992403
_cell_length_a     8.37591
_cell_length_b     8.37591
_cell_length_c     8.37591
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       415.50922
_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 0.74690 0.25310 0.74690 1.00000
  Th2 Th 0.74690 0.74690 0.25310 1.00000
  Th3 Th 0.25000 0.25000 0.25000 1.00000
  Th4 Th 0.74690 0.25310 0.25310 1.00000
  Th5 Th 0.25310 0.74690 0.74690 1.00000
  Th6 Th 0.75000 0.75000 0.75000 1.00000
  Th7 Th 0.25310 0.25310 0.74690 1.00000
  Th8 Th 0.25310 0.74690 0.25310 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Pt4 Pt 0.00000 0.00000 0.00000 1.00000
  Pt5 Pt 0.00000 0.50000 0.50000 1.00000
  Pt6 Pt 0.00000 0.00000 0.50000 1.00000
  Pt7 Pt 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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