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Pm2PrCo9

Alexandria ALEX

Alex-ID: agm003540503 · 空间群: R-3m (#166)

基础信息

化学式
Pm2PrCo9
Alex-ID
agm003540503
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
182.32
ų
晶胞参数 a
5.0577
Å
晶胞参数 b
5.0577
Å
晶胞参数 c
8.7325
Å
α 角
73.17
°
β 角
73.17
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2PrCo9
Pm
2.00 · 16.7%
Pr
1.00 · 8.3%
Co
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0268
eV/atom
形成能
-0.0408
eV/atom
校正后总能量
-78.8891
eV
原始总能量
-78.8891
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0099
eV
费米能级态密度
17.8948
总磁矩
10.2817
μB

其他信息

原型 ID

AB2C9_0_spg166

分解产物

Pm2Co17 PmPrCo2 PmCo

计算时间

2022-03-18 20:02:09.723681

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: agm003540503).

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 agm003540503
data_agm003540503
_cell_length_a     5.05774
_cell_length_b     5.05774
_cell_length_c     8.73252
_cell_angle_alpha  73.16648
_cell_angle_beta   73.16648
_cell_angle_gamma  60.00000
_cell_volume       182.31971
_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 0.85990 0.85990 0.42029 1.00000
  Pm2 Pm 0.14010 0.14010 0.57971 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.66604 0.66604 0.00190 1.00000
  Co2 Co 0.33396 0.33396 0.99810 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Co4 Co 0.41992 0.41992 0.24121 1.00000
  Co5 Co 0.91895 0.41992 0.24121 1.00000
  Co6 Co 0.41992 0.91895 0.24121 1.00000
  Co7 Co 0.58008 0.58008 0.75879 1.00000
  Co8 Co 0.58008 0.08105 0.75879 1.00000
  Co9 Co 0.08105 0.58008 0.75879 1.00000
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