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Pm2InRh3

Alexandria ALEX

Alex-ID: agm005694476 · 空间群: R-3m (#166)

基础信息

化学式
Pm2InRh3
Alex-ID
agm005694476
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
120.45
ų
晶胞参数 a
5.3593
Å
晶胞参数 b
5.3593
Å
晶胞参数 c
5.3593
Å
α 角
64.88
°
β 角
64.88
°
γ 角
64.88
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2InRh3
Pm
2.00 · 33.3%
In
1.00 · 16.7%
Rh
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0407
eV/atom
形成能
-0.6550
eV/atom
校正后总能量
-38.2550
eV
原始总能量
-38.2550
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
3.5568
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_8_spg166

分解产物

PmInRh PmRh2

计算时间

2023-08-24 13:29:40.793171

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: agm005694476).

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 agm005694476
data_agm005694476
_cell_length_a     5.35927
_cell_length_b     5.35927
_cell_length_c     5.35927
_cell_angle_alpha  64.87695
_cell_angle_beta   64.87694
_cell_angle_gamma  64.87694
_cell_volume       120.44748
_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
  Pm1 Pm 0.37099 0.37099 0.37099 1.00000
  Pm2 Pm 0.62901 0.62901 0.62901 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
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