导航

HEAS Data Platform · 材料科学计算数据库

Pm3Cu7Ge4

Alexandria ALEX

Alex-ID: agm005693308 · 空间群: C2/m (#12)

基础信息

化学式
Pm3Cu7Ge4
Alex-ID
agm005693308
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
241.94
ų
晶胞参数 a
4.2268
Å
晶胞参数 b
8.0492
Å
晶胞参数 c
8.0277
Å
α 角
69.19
°
β 角
74.74
°
γ 角
74.78
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3Cu7Ge4
Pm
3.00 · 21.4%
Cu
7.00 · 50.0%
Ge
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0635
eV/atom
形成能
-0.4039
eV/atom
校正后总能量
-67.4955
eV
原始总能量
-67.4955
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1170
eV
费米能级态密度
5.6795
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_31_spg12

分解产物

Pm3(CuGe)4 Cu

计算时间

2023-06-29 16:29:34.172774

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: agm005693308).

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 agm005693308
data_agm005693308
_cell_length_a     4.22684
_cell_length_b     8.04922
_cell_length_c     8.02765
_cell_angle_alpha  69.19365
_cell_angle_beta   74.73598
_cell_angle_gamma  74.77787
_cell_volume       241.93882
_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 0.30413 0.19968 0.19206 1.00000
  Pm2 Pm 0.69587 0.80032 0.80794 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.33256 0.81564 0.51925 1.00000
  Cu2 Cu 0.49749 0.20223 0.80280 1.00000
  Cu3 Cu 0.86134 0.36852 0.90881 1.00000
  Cu4 Cu 0.66744 0.18436 0.48075 1.00000
  Cu5 Cu 0.13866 0.63148 0.09119 1.00000
  Cu6 Cu 0.00000 0.00000 0.00000 1.00000
  Cu7 Cu 0.50251 0.79777 0.19720 1.00000
  Ge1 Ge 0.65846 0.47039 0.21268 1.00000
  Ge2 Ge 0.34154 0.52961 0.78732 1.00000
  Ge3 Ge 0.87532 0.90916 0.34020 1.00000
  Ge4 Ge 0.12468 0.09084 0.65980 1.00000
获取直接链接