Pm2Co3Ge5

Alexandria ALEX

Alex-ID: agm003345708 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Pm2Co3Ge5

Alex-ID

agm003345708

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

338.67

Å³

晶胞参数 a

5.8616

晶胞参数 b

8.2094

晶胞参数 c

8.2094

α 角

73.15

β 角

69.08

γ 角

69.08

组成

元素组成（原子分数）

组成信息

化学式

Pm2Co3Ge5

4.00 · 20.0%

6.00 · 30.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5871

eV/atom

校正后总能量

-119.6613

原始总能量

-119.6613

电子结构

间接带隙

0.0000

直接带隙

0.0021

费米能级态密度

13.1737

总磁矩

1.5369

μB

其他信息

原型 ID

A2B3C5_1_spg72

分解产物

Pm2Co3Ge5

计算时间

2022-01-30 10:50:30.770739

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: agm003345708).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003345708
data_agm003345708
_cell_length_a     5.86162
_cell_length_b     8.20941
_cell_length_c     8.20941
_cell_angle_alpha  73.14978
_cell_angle_beta   69.08357
_cell_angle_gamma  69.08357
_cell_volume       338.66685
_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 0.13530 0.59992 0.12948 1.00000
  Pm2 Pm 0.63530 0.12948 0.59992 1.00000
  Pm3 Pm 0.86470 0.40008 0.87052 1.00000
  Pm4 Pm 0.36470 0.87052 0.40008 1.00000
  Co1 Co 0.36211 0.53139 0.74440 1.00000
  Co2 Co 0.86211 0.74440 0.53139 1.00000
  Co3 Co 0.63789 0.46861 0.25560 1.00000
  Co4 Co 0.13789 0.25560 0.46861 1.00000
  Co5 Co 0.25000 0.00000 0.00000 1.00000
  Co6 Co 0.75000 0.00000 0.00000 1.00000
  Ge1 Ge 0.40403 0.25664 0.93530 1.00000
  Ge2 Ge 0.90403 0.93530 0.25664 1.00000
  Ge3 Ge 0.59597 0.74336 0.06470 1.00000
  Ge4 Ge 0.09597 0.06470 0.74336 1.00000
  Ge5 Ge 0.47962 0.77038 0.77038 1.00000
  Ge6 Ge 0.52038 0.22962 0.22962 1.00000
  Ge7 Ge 0.75000 0.50000 0.50000 1.00000
  Ge8 Ge 0.25000 0.50000 0.50000 1.00000
  Ge9 Ge 0.02038 0.22962 0.22962 1.00000
  Ge10 Ge 0.97962 0.77038 0.77038 1.00000

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