导航

HEAS Data Platform · 材料科学计算数据库

Pm6ZnCo2

Alexandria ALEX

Alex-ID: agm005702974 · 空间群: Immm (#71)

基础信息

化学式
Pm6ZnCo2
Alex-ID
agm005702974
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
470.67
ų
晶胞参数 a
8.4927
Å
晶胞参数 b
8.4927
Å
晶胞参数 c
8.4927
Å
α 角
107.17
°
β 角
109.24
°
γ 角
112.04
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6ZnCo2
Pm
12.00 · 66.7%
Zn
2.00 · 11.1%
Co
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0070
eV/atom
形成能
-0.1340
eV/atom
校正后总能量
-90.4703
eV
原始总能量
-90.4703
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0181
eV
费米能级态密度
16.1437
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C6_730_spg71

分解产物

Pm5Co2 Pm4ZnCo PmCo

计算时间

2023-07-06 22:01:22.549706

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: agm005702974).

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 agm005702974
data_agm005702974
_cell_length_a     8.49268
_cell_length_b     8.49268
_cell_length_c     8.49268
_cell_angle_alpha  107.17298
_cell_angle_beta   109.24038
_cell_angle_gamma  112.03732
_cell_volume       470.67439
_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 0.54071 0.72004 0.82067 1.00000
  Pm2 Pm 0.45929 0.27996 0.17933 1.00000
  Pm3 Pm 0.10063 0.27996 0.82067 1.00000
  Pm4 Pm 0.89937 0.72004 0.17933 1.00000
  Pm5 Pm 0.80445 0.76339 0.56784 1.00000
  Pm6 Pm 0.19555 0.23661 0.43216 1.00000
  Pm7 Pm 0.19555 0.76339 0.95895 1.00000
  Pm8 Pm 0.80445 0.23661 0.04105 1.00000
  Pm9 Pm 0.68634 0.36155 0.67522 1.00000
  Pm10 Pm 0.31366 0.63845 0.32478 1.00000
  Pm11 Pm 0.31366 0.98888 0.67522 1.00000
  Pm12 Pm 0.68634 0.01112 0.32478 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.38746 0.88746 1.00000
  Co2 Co 0.50000 0.61254 0.11254 1.00000
  Co3 Co 0.66755 0.00000 0.66755 1.00000
  Co4 Co 0.33245 1.00000 0.33245 1.00000
获取直接链接