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Pm(PrCo2)2

Alexandria ALEX

Alex-ID: agm012201225 · 空间群: Immm (#71)

基础信息

化学式
Pm(PrCo2)2
Alex-ID
agm012201225
元素数
3
位点数
7
空间群
Immm (#71)
晶系
orthorhombic
体积
145.00
ų
晶胞参数 a
9.2961
Å
晶胞参数 b
9.2961
Å
晶胞参数 c
4.1473
Å
α 角
77.10
°
β 角
102.90
°
γ 角
155.45
°

组成

元素组成(原子分数)
组成信息
化学式
Pm(PrCo2)2
Pm
1.00 · 14.3%
Pr
2.00 · 28.6%
Co
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0208
eV/atom
形成能
-0.0603
eV/atom
校正后总能量
-43.2360
eV
原始总能量
-43.2360
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
6.3782
总磁矩
2.2516
μB

其他信息

原型 ID

AB2C4_21_spg44

分解产物

Pm2Co17 PmPrCo2 PrCo

计算时间

2025-06-11 09:22:08

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: agm012201225).

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 agm012201225
data_agm012201225
_cell_length_a     9.29611
_cell_length_b     9.29611
_cell_length_c     4.14728
_cell_angle_alpha  77.09832
_cell_angle_beta   102.90168
_cell_angle_gamma  155.44525
_cell_volume       144.99628
_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 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.81741 0.18259 0.81749 1.00000
  Pr2 Pr 0.18259 0.81741 0.18251 1.00000
  Co1 Co 0.62749 0.37251 0.62744 1.00000
  Co2 Co 0.37251 0.62749 0.37256 1.00000
  Co3 Co 0.06471 0.93529 0.56481 1.00000
  Co4 Co 0.93529 0.06471 0.43519 1.00000
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