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Pm3Mn2Rh7

Alexandria ALEX

Alex-ID: agm024348605 · 空间群: R-3m (#166)

基础信息

化学式
Pm3Mn2Rh7
Alex-ID
agm024348605
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
214.48
ų
晶胞参数 a
5.4165
Å
晶胞参数 b
5.4165
Å
晶胞参数 c
8.9993
Å
α 角
72.57
°
β 角
107.43
°
γ 角
120.02
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3Mn2Rh7
Pm
3.00 · 25.0%
Mn
2.00 · 16.7%
Rh
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0225
eV/atom
形成能
-0.5212
eV/atom
校正后总能量
-90.3049
eV
原始总能量
-90.3049
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
7.9842
总磁矩
7.2809
μB

其他信息

原型 ID

A2B3C7_54_spg12

分解产物

PmRh2 MnRh Mn

计算时间

2025-05-17 01:50:50

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: agm024348605).

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 agm024348605
data_agm024348605
_cell_length_a     5.41646
_cell_length_b     5.41646
_cell_length_c     8.99926
_cell_angle_alpha  72.56595
_cell_angle_beta   107.43405
_cell_angle_gamma  120.02372
_cell_volume       214.48200
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.85994 0.14006 0.58022 1.00000
  Pm3 Pm 0.14006 0.85994 0.41978 1.00000
  Mn1 Mn 0.66622 0.33378 0.99886 1.00000
  Mn2 Mn 0.33378 0.66622 0.00114 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.41944 0.58056 0.76055 1.00000
  Rh3 Rh 0.41906 0.07840 0.76055 1.00000
  Rh4 Rh 0.92160 0.58094 0.76055 1.00000
  Rh5 Rh 0.58056 0.41944 0.23945 1.00000
  Rh6 Rh 0.07840 0.41906 0.23945 1.00000
  Rh7 Rh 0.58094 0.92160 0.23945 1.00000
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