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Pm2Cu5Ni

Alexandria ALEX

Alex-ID: agm005991639 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Pm2Cu5Ni
Alex-ID
agm005991639
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
278.07
ų
晶胞参数 a
4.0797
Å
晶胞参数 b
7.9529
Å
晶胞参数 c
8.8672
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.86
°

组成

元素组成（原子分数）
组成信息
化学式
Pm2Cu5Ni
Pm
4.00 · 25.0%
Cu
10.00 · 62.5%
Ni
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0678
eV/atom
形成能
-0.1199
eV/atom
校正后总能量
-74.0876
eV
原始总能量
-74.0876
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0143
eV
费米能级态密度
10.5431
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_146_spg63

分解产物

PmCu4Ni Pm3Cu2Ni7 PmCu2

计算时间

2023-09-02 12:15:44

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: agm005991639).

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 agm005991639
data_agm005991639
_cell_length_a     4.07969
_cell_length_b     7.95287
_cell_length_c     8.86723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.86198
_cell_volume       278.07473
_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 0.80287 0.60574 0.75000 1.00000
  Pm2 Pm 0.19713 0.39426 0.25000 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.18314 0.36627 0.88642 1.00000
  Cu2 Cu 0.81686 0.63373 0.11358 1.00000
  Cu3 Cu 0.18314 0.36627 0.61358 1.00000
  Cu4 Cu 0.81686 0.63373 0.38642 1.00000
  Cu5 Cu 0.34868 0.69737 0.97960 1.00000
  Cu6 Cu 0.65132 0.30263 0.02040 1.00000
  Cu7 Cu 0.34868 0.69737 0.52040 1.00000
  Cu8 Cu 0.65132 0.30263 0.47960 1.00000
  Cu9 Cu 0.59998 0.19995 0.75000 1.00000
  Cu10 Cu 0.40002 0.80005 0.25000 1.00000
  Ni1 Ni 0.43979 0.87957 0.75000 1.00000
  Ni2 Ni 0.56021 0.12043 0.25000 1.00000
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