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Pm3FeCo8

Alexandria ALEX

Alex-ID: agm005992803 · 空间群: R3m (#160)

基础信息

化学式
Pm3FeCo8
Alex-ID
agm005992803
元素数
3
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
181.11
ų
晶胞参数 a
5.0350
Å
晶胞参数 b
5.0350
Å
晶胞参数 c
8.7465
Å
α 角
73.27
°
β 角
73.27
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3FeCo8
Pm
3.00 · 25.0%
Fe
1.00 · 8.3%
Co
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0958
eV/atom
形成能
0.0123
eV/atom
校正后总能量
-79.5576
eV
原始总能量
-79.5576
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
17.7001
总磁矩
12.0249
μB

其他信息

原型 ID

AB3C8_29_spg160

分解产物

Pm2Fe2Co15 PmFe2Co3 PmCo

计算时间

2023-09-08 01:20:22.808960

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: agm005992803).

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 agm005992803
data_agm005992803
_cell_length_a     5.03504
_cell_length_b     5.03504
_cell_length_c     8.74649
_cell_angle_alpha  73.27181
_cell_angle_beta   73.27183
_cell_angle_gamma  60.00001
_cell_volume       181.11399
_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 0.37589 0.37589 0.87234 1.00000
  Pm2 Pm 0.99365 0.99365 0.01906 1.00000
  Pm3 Pm 0.50387 0.50387 0.48839 1.00000
  Fe1 Fe 0.87112 0.87112 0.38664 1.00000
  Co1 Co 0.93069 0.43620 0.19690 1.00000
  Co2 Co 0.44833 0.93832 0.67503 1.00000
  Co3 Co 0.43620 0.43620 0.19690 1.00000
  Co4 Co 0.93832 0.93832 0.67503 1.00000
  Co5 Co 0.18898 0.18898 0.43307 1.00000
  Co6 Co 0.68843 0.68843 0.93472 1.00000
  Co7 Co 0.43620 0.93069 0.19690 1.00000
  Co8 Co 0.93832 0.44833 0.67503 1.00000
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