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Th2ScRh5Au

Alexandria ALEX

Alex-ID: agm005176751 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Th2ScRh5Au
Alex-ID
agm005176751
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
378.35
ų
晶胞参数 a
8.3938
Å
晶胞参数 b
8.3938
Å
晶胞参数 c
8.0040
Å
α 角
121.62
°
β 角
121.62
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th2ScRh5Au
Th
4.00 · 22.2%
Sc
2.00 · 11.1%
Rh
10.00 · 55.6%
Au
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.5713
eV/atom
形成能
-0.2829
eV/atom
校正后总能量
-127.5140
eV
原始总能量
-127.5140
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
19.2015
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_231_spg140

分解产物

ThRh2 ThRh2Au ScRh

计算时间

2023-01-19 13:54:12.538248

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: agm005176751).

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 agm005176751
data_agm005176751
_cell_length_a     8.39377
_cell_length_b     8.39377
_cell_length_c     8.00403
_cell_angle_alpha  121.62423
_cell_angle_beta   121.62423
_cell_angle_gamma  90.00000
_cell_volume       378.34505
_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 0.13875 0.36125 0.00000 1.00000
  Th2 Th 0.63875 0.13875 1.00000 1.00000
  Th3 Th 0.36125 0.86125 0.00000 1.00000
  Th4 Th 0.86125 0.63875 0.00000 1.00000
  Sc1 Sc 0.25000 0.25000 0.50000 1.00000
  Sc2 Sc 0.75000 0.75000 0.50000 1.00000
  Rh1 Rh 0.94365 0.44365 0.27556 1.00000
  Rh2 Rh 0.66809 0.16809 0.72444 1.00000
  Rh3 Rh 0.05635 0.55635 0.72444 1.00000
  Rh4 Rh 0.16809 0.05635 0.72444 1.00000
  Rh5 Rh 0.55635 0.66809 0.72444 1.00000
  Rh6 Rh 0.83191 0.94365 0.27556 1.00000
  Rh7 Rh 0.44365 0.33191 0.27556 1.00000
  Rh8 Rh 0.33191 0.83191 0.27556 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.25000 0.75000 0.50000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
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