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Pm6Co2Ru

Alexandria ALEX

Alex-ID: agm005697016 · 空间群: Immm (#71)

基础信息

化学式
Pm6Co2Ru
Alex-ID
agm005697016
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
452.62
ų
晶胞参数 a
8.3779
Å
晶胞参数 b
8.3779
Å
晶胞参数 c
8.3779
Å
α 角
108.78
°
β 角
109.87
°
γ 角
109.77
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6Co2Ru
Pm
12.00 · 66.7%
Co
4.00 · 22.2%
Ru
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0569
eV/atom
形成能
-0.0987
eV/atom
校正后总能量
-105.8312
eV
原始总能量
-105.8312
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0188
eV
费米能级态密度
17.8772
总磁矩
0.0018
μB

其他信息

原型 ID

AB2C6_730_spg71

分解产物

Pm5Co2 PmCo Pm5Ru2

计算时间

2023-07-06 21:51:16.606984

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: agm005697016).

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 agm005697016
data_agm005697016
_cell_length_a     8.37790
_cell_length_b     8.37790
_cell_length_c     8.37790
_cell_angle_alpha  108.77654
_cell_angle_beta   109.86769
_cell_angle_gamma  109.77168
_cell_volume       452.62219
_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 0.43196 0.25740 0.17456 1.00000
  Pm2 Pm 0.56804 0.74260 0.82544 1.00000
  Pm3 Pm 0.91715 0.74260 0.17456 1.00000
  Pm4 Pm 0.08285 0.25740 0.82544 1.00000
  Pm5 Pm 0.18357 0.73480 0.91838 1.00000
  Pm6 Pm 0.81643 0.26520 0.08163 1.00000
  Pm7 Pm 0.81643 0.73480 0.55123 1.00000
  Pm8 Pm 0.18357 0.26520 0.44877 1.00000
  Pm9 Pm 0.31765 0.98982 0.67217 1.00000
  Pm10 Pm 0.68235 0.01018 0.32783 1.00000
  Pm11 Pm 0.68235 0.35453 0.67217 1.00000
  Pm12 Pm 0.31765 0.64547 0.32783 1.00000
  Co1 Co 0.50000 0.38836 0.88836 1.00000
  Co2 Co 0.50000 0.61164 0.11164 1.00000
  Co3 Co 0.32972 0.00000 0.32972 1.00000
  Co4 Co 0.67028 1.00000 0.67028 1.00000
  Ru1 Ru 1.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
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