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Pm2Ni5Ge3

Alexandria ALEX

Alex-ID: agm003343045 · 空间群: Ibam (#72)

基础信息

化学式
Pm2Ni5Ge3
Alex-ID
agm003343045
元素数
3
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
326.84
ų
晶胞参数 a
5.7517
Å
晶胞参数 b
8.1509
Å
晶胞参数 c
8.1509
Å
α 角
71.85
°
β 角
69.34
°
γ 角
69.34
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Ni5Ge3
Pm
4.00 · 20.0%
Ni
10.00 · 50.0%
Ge
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.0357
eV/atom
形成能
-0.5674
eV/atom
校正后总能量
-115.8930
eV
原始总能量
-115.8930
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
16.8048
总磁矩
0.0001
μB

其他信息

原型 ID

A2B3C5_1_spg72

分解产物

Pm3(NiGe)4 PmNi5 Pm(NiGe)2

计算时间

2022-02-02 13:39:55.823355

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: agm003343045).

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 agm003343045
data_agm003343045
_cell_length_a     5.75170
_cell_length_b     8.15086
_cell_length_c     8.15086
_cell_angle_alpha  71.85478
_cell_angle_beta   69.33963
_cell_angle_gamma  69.33963
_cell_volume       326.83781
_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 0.12972 0.62751 0.11304 1.00000
  Pm2 Pm 0.62972 0.11304 0.62751 1.00000
  Pm3 Pm 0.87028 0.37249 0.88696 1.00000
  Pm4 Pm 0.37028 0.88696 0.37249 1.00000
  Ni1 Ni 0.37034 0.24411 0.01521 1.00000
  Ni2 Ni 0.87034 0.01521 0.24411 1.00000
  Ni3 Ni 0.62966 0.75589 0.98479 1.00000
  Ni4 Ni 0.12966 0.98479 0.75589 1.00000
  Ni5 Ni 0.52015 0.72985 0.72985 1.00000
  Ni6 Ni 0.47985 0.27015 0.27015 1.00000
  Ni7 Ni 0.75000 0.50000 0.50000 1.00000
  Ni8 Ni 0.25000 0.50000 0.50000 1.00000
  Ni9 Ni 0.97985 0.27015 0.27015 1.00000
  Ni10 Ni 0.02015 0.72985 0.72985 1.00000
  Ge1 Ge 0.38377 0.47729 0.75517 1.00000
  Ge2 Ge 0.88377 0.75517 0.47729 1.00000
  Ge3 Ge 0.61623 0.52271 0.24483 1.00000
  Ge4 Ge 0.11623 0.24483 0.52271 1.00000
  Ge5 Ge 0.25000 0.00000 0.00000 1.00000
  Ge6 Ge 0.75000 0.00000 0.00000 1.00000
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