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Pm2Ga5Cu4

Alexandria ALEX

Alex-ID: agm003365705 · 空间群: Fmmm (#69)

基础信息

化学式
Pm2Ga5Cu4
Alex-ID
agm003365705
元素数
3
位点数
11
空间群
Fmmm (#69)
晶系
orthorhombic
体积
197.35
ų
晶胞参数 a
5.6076
Å
晶胞参数 b
5.4655
Å
晶胞参数 c
8.0085
Å
α 角
79.65
°
β 角
69.51
°
γ 角
59.14
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Ga5Cu4
Pm
2.00 · 18.2%
Ga
5.00 · 45.5%
Cu
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1035
eV/atom
形成能
-0.3345
eV/atom
校正后总能量
-44.9676
eV
原始总能量
-44.9676
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
4.5988
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_92_spg69

分解产物

Pm2Ga5Cu3 Cu

计算时间

2022-02-05 02:10:37.469500

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: agm003365705).

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 agm003365705
data_agm003365705
_cell_length_a     5.60755
_cell_length_b     5.46552
_cell_length_c     8.00847
_cell_angle_alpha  79.65356
_cell_angle_beta   69.50649
_cell_angle_gamma  59.13658
_cell_volume       197.35452
_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 0.86320 0.00000 0.27361 1.00000
  Pm2 Pm 0.13680 1.00000 0.72639 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.50000 0.00000 1.00000
  Ga4 Ga 0.25000 0.50000 0.50000 1.00000
  Ga5 Ga 0.75000 0.50000 0.50000 1.00000
  Cu1 Cu 0.49658 0.27940 0.72745 1.00000
  Cu2 Cu 0.50342 0.72060 0.27255 1.00000
  Cu3 Cu 0.22402 0.27940 0.27255 1.00000
  Cu4 Cu 0.77598 0.72060 0.72745 1.00000
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