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Pr23Cd4Ni7

Alexandria ALEX

Alex-ID: agm005288400 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
Pr23Cd4Ni7
Alex-ID
agm005288400
元素数
3
位点数
68
空间群
P6_3mc (#186)
晶系
hexagonal
体积
1,951.94
ų
晶胞参数 a
9.9738
Å
晶胞参数 b
9.9738
Å
晶胞参数 c
22.6579
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr23Cd4Ni7
Pr
46.00 · 67.6%
Cd
8.00 · 11.8%
Ni
14.00 · 20.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2184
eV/atom
校正后总能量
-323.2762
eV
原始总能量
-323.2761
eV

电子结构

间接带隙
0.0174
eV
直接带隙
0.0174
eV
费米能级态密度
70.3953
总磁矩
0.0000
μB

其他信息

原型 ID

A4B7C23_0_spg186

分解产物

Pr23Cd4Ni7

计算时间

2023-03-27 13:32:05.037623

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: agm005288400).

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 agm005288400
data_agm005288400
_cell_length_a     9.97375
_cell_length_b     9.97375
_cell_length_c     22.65789
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1951.94388
_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
  Pr1 Pr 0.20574 0.41149 0.72008 1.00000
  Pr2 Pr 0.20574 0.79426 0.72008 1.00000
  Pr3 Pr 0.79426 0.58851 0.22008 1.00000
  Pr4 Pr 0.58851 0.79426 0.72008 1.00000
  Pr5 Pr 0.79426 0.20574 0.22008 1.00000
  Pr6 Pr 0.41149 0.20574 0.22008 1.00000
  Pr7 Pr 0.79375 0.58749 0.94674 1.00000
  Pr8 Pr 0.79375 0.20625 0.94674 1.00000
  Pr9 Pr 0.20625 0.41251 0.44674 1.00000
  Pr10 Pr 0.41251 0.20625 0.94674 1.00000
  Pr11 Pr 0.20625 0.79375 0.44674 1.00000
  Pr12 Pr 0.58749 0.79375 0.44674 1.00000
  Pr13 Pr 0.21098 0.42197 0.99124 1.00000
  Pr14 Pr 0.21098 0.78902 0.99124 1.00000
  Pr15 Pr 0.78902 0.57803 0.49124 1.00000
  Pr16 Pr 0.57803 0.78902 0.99124 1.00000
  Pr17 Pr 0.78902 0.21098 0.49124 1.00000
  Pr18 Pr 0.42197 0.21098 0.49124 1.00000
  Pr19 Pr 0.87301 0.74602 0.63338 1.00000
  Pr20 Pr 0.87301 0.12699 0.63338 1.00000
  Pr21 Pr 0.12699 0.25398 0.13338 1.00000
  Pr22 Pr 0.25398 0.12699 0.63338 1.00000
  Pr23 Pr 0.12699 0.87301 0.13338 1.00000
  Pr24 Pr 0.74602 0.87301 0.13338 1.00000
  Pr25 Pr 0.45771 0.91542 0.85524 1.00000
  Pr26 Pr 0.45771 0.54229 0.85524 1.00000
  Pr27 Pr 0.54229 0.08458 0.35524 1.00000
  Pr28 Pr 0.08458 0.54229 0.85524 1.00000
  Pr29 Pr 0.54229 0.45771 0.35524 1.00000
  Pr30 Pr 0.91542 0.45771 0.35524 1.00000
  Pr31 Pr 0.00000 0.00000 0.99561 1.00000
  Pr32 Pr 0.00000 0.00000 0.49561 1.00000
  Pr33 Pr 0.46061 0.92122 0.58590 1.00000
  Pr34 Pr 0.46061 0.53939 0.58590 1.00000
  Pr35 Pr 0.53939 0.07878 0.08590 1.00000
  Pr36 Pr 0.07878 0.53939 0.58590 1.00000
  Pr37 Pr 0.53939 0.46061 0.08590 1.00000
  Pr38 Pr 0.92122 0.46061 0.08590 1.00000
  Pr39 Pr 0.79871 0.59742 0.78291 1.00000
  Pr40 Pr 0.79871 0.20129 0.78291 1.00000
  Pr41 Pr 0.20129 0.40258 0.28291 1.00000
  Pr42 Pr 0.40258 0.20129 0.78291 1.00000
  Pr43 Pr 0.20129 0.79871 0.28291 1.00000
  Pr44 Pr 0.59742 0.79871 0.28291 1.00000
  Pr45 Pr 0.66667 0.33333 0.64671 1.00000
  Pr46 Pr 0.33333 0.66667 0.14671 1.00000
  Cd1 Cd 0.00000 0.00000 0.74831 1.00000
  Cd2 Cd 0.00000 0.00000 0.24831 1.00000
  Cd3 Cd 0.10631 0.21262 0.86331 1.00000
  Cd4 Cd 0.10631 0.89369 0.86331 1.00000
  Cd5 Cd 0.89369 0.78738 0.36331 1.00000
  Cd6 Cd 0.78738 0.89369 0.86331 1.00000
  Cd7 Cd 0.89369 0.10631 0.36331 1.00000
  Cd8 Cd 0.21262 0.10631 0.36331 1.00000
  Ni1 Ni 0.52090 0.04180 0.71296 1.00000
  Ni2 Ni 0.52090 0.47910 0.71296 1.00000
  Ni3 Ni 0.47910 0.95820 0.21296 1.00000
  Ni4 Ni 0.95820 0.47910 0.71296 1.00000
  Ni5 Ni 0.47910 0.52090 0.21296 1.00000
  Ni6 Ni 0.04180 0.52090 0.21296 1.00000
  Ni7 Ni 0.66667 0.33333 0.86205 1.00000
  Ni8 Ni 0.33333 0.66667 0.36205 1.00000
  Ni9 Ni 0.14288 0.28576 0.56292 1.00000
  Ni10 Ni 0.14288 0.85712 0.56292 1.00000
  Ni11 Ni 0.85712 0.71424 0.06292 1.00000
  Ni12 Ni 0.71424 0.85712 0.56292 1.00000
  Ni13 Ni 0.85712 0.14288 0.06292 1.00000
  Ni14 Ni 0.28576 0.14288 0.06292 1.00000
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