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Pm2PrCo

Alexandria ALEX

Alex-ID: agm091897777 · 空间群: C2/m (#12)

基础信息

化学式
Pm2PrCo
Alex-ID
agm091897777
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
227.05
ų
晶胞参数 a
3.7746
Å
晶胞参数 b
6.9889
Å
晶胞参数 c
8.9466
Å
α 角
92.11
°
β 角
89.94
°
γ 角
105.70
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2PrCo
Pm
4.00 · 50.0%
Pr
2.00 · 25.0%
Co
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0245
eV/atom
形成能
-0.0457
eV/atom
校正后总能量
-43.1833
eV
原始总能量
-43.1833
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0600
eV
费米能级态密度
9.8686
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2_7676_spg2

分解产物

Pm5Co2 Pr PmCo

计算时间

2025-07-01 19:08:44

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: agm091897777).

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 agm091897777
data_agm091897777
_cell_length_a     3.77461
_cell_length_b     6.98892
_cell_length_c     8.94664
_cell_angle_alpha  92.11375
_cell_angle_beta   89.94071
_cell_angle_gamma  105.69687
_cell_volume       227.05003
_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 0.97266 0.44388 0.18713 1.00000
  Pm2 Pm 0.02734 0.55612 0.81287 1.00000
  Pm3 Pm 0.23589 0.97276 0.16027 1.00000
  Pm4 Pm 0.76411 0.02724 0.83973 1.00000
  Pr1 Pr 0.63256 0.76989 0.46292 1.00000
  Pr2 Pr 0.36744 0.23011 0.53708 1.00000
  Co1 Co 0.40172 0.30293 0.95381 1.00000
  Co2 Co 0.59828 0.69707 0.04619 1.00000
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