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Pm3Ga8Co3

Alexandria ALEX

Alex-ID: agm005682747 · 空间群: Immm (#71)

基础信息

化学式
Pm3Ga8Co3
Alex-ID
agm005682747
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
251.55
ų
晶胞参数 a
4.2071
Å
晶胞参数 b
8.1103
Å
晶胞参数 c
8.1103
Å
α 角
73.96
°
β 角
74.97
°
γ 角
74.97
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3Ga8Co3
Pm
3.00 · 21.4%
Ga
8.00 · 57.1%
Co
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0491
eV/atom
形成能
-0.4798
eV/atom
校正后总能量
-66.5747
eV
原始总能量
-66.5747
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0102
eV
费米能级态密度
10.6057
总磁矩
0.7979
μB

其他信息

原型 ID

A3B3C8_0_spg71

分解产物

PmGa4Co PmGa3Co2 PmGa2

计算时间

2023-06-29 09:38:56.941047

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: agm005682747).

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 agm005682747
data_agm005682747
_cell_length_a     4.20714
_cell_length_b     8.11030
_cell_length_c     8.11030
_cell_angle_alpha  73.96357
_cell_angle_beta   74.96732
_cell_angle_gamma  74.96732
_cell_volume       251.55460
_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 0.50000 1.00000
  Pm2 Pm 0.82616 0.17384 0.17384 1.00000
  Pm3 Pm 0.17384 0.82616 0.82616 1.00000
  Ga1 Ga 0.61462 0.09644 0.67431 1.00000
  Ga2 Ga 0.38538 0.90356 0.32569 1.00000
  Ga3 Ga 0.61462 0.67431 0.09644 1.00000
  Ga4 Ga 0.38538 0.32569 0.90356 1.00000
  Ga5 Ga 0.83574 0.80193 0.52659 1.00000
  Ga6 Ga 0.16426 0.19807 0.47341 1.00000
  Ga7 Ga 0.83574 0.52659 0.80193 1.00000
  Ga8 Ga 0.16426 0.47341 0.19807 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.78327 0.21673 1.00000
  Co3 Co 1.00000 0.21673 0.78327 1.00000
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