导航

HEAS Data Platform · 材料科学计算数据库

Pm3Zn7Fe2

Alexandria ALEX

Alex-ID: agm024337035 · 空间群: R-3m (#166)

基础信息

化学式
Pm3Zn7Fe2
Alex-ID
agm024337035
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
220.23
ų
晶胞参数 a
9.3239
Å
晶胞参数 b
9.3239
Å
晶胞参数 c
9.3239
Å
α 角
33.53
°
β 角
33.53
°
γ 角
33.53
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3Zn7Fe2
Pm
3.00 · 25.0%
Zn
7.00 · 58.3%
Fe
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1189
eV/atom
形成能
-0.1769
eV/atom
校正后总能量
-42.2481
eV
原始总能量
-42.2481
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.2624
总磁矩
4.4740
μB

其他信息

原型 ID

A2B3C7_313_spg12

分解产物

PmZn3 PmZn2 Fe

计算时间

2025-05-16 04:04:31

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: agm024337035).

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 agm024337035
data_agm024337035
_cell_length_a     9.32389
_cell_length_b     9.32389
_cell_length_c     9.32389
_cell_angle_alpha  33.52590
_cell_angle_beta   33.52590
_cell_angle_gamma  33.52590
_cell_volume       220.23404
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.14264 0.14264 0.14264 1.00000
  Pm3 Pm 0.85736 0.85736 0.85736 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.07784 0.57923 0.57923 1.00000
  Zn3 Zn 0.57923 0.57923 0.07784 1.00000
  Zn4 Zn 0.57923 0.07784 0.57923 1.00000
  Zn5 Zn 0.92216 0.42077 0.42077 1.00000
  Zn6 Zn 0.42077 0.92216 0.42077 1.00000
  Zn7 Zn 0.42077 0.42077 0.92216 1.00000
  Fe1 Fe 0.33379 0.33379 0.33379 1.00000
  Fe2 Fe 0.66621 0.66621 0.66621 1.00000
获取直接链接