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Pm12Al4CdN3

Alexandria ALEX

Alex-ID: agm004705641 · 空间群: Im-3m (#229)

基础信息

化学式
Pm12Al4CdN3
Alex-ID
agm004705641
元素数
4
位点数
20
空间群
Im-3m (#229)
晶系
cubic
体积
536.73
ų
晶胞参数 a
8.8673
Å
晶胞参数 b
8.8673
Å
晶胞参数 c
8.8673
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
Pm12Al4CdN3
Pm
12.00 · 60.0%
Al
4.00 · 20.0%
Cd
1.00 · 5.0%
N
3.00 · 15.0%

能量与稳定性

凸包上方能量
0.2300
eV/atom
形成能
-0.4917
eV/atom
校正后总能量
-106.6038
eV
原始总能量
-106.6038
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
16.9357
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D12_9_spg229

分解产物

Pm2Cd PmAl Pm3AlN

计算时间

2022-07-03 13:50:24.190974

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: agm004705641).

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 agm004705641
data_agm004705641
_cell_length_a     8.86733
_cell_length_b     8.86733
_cell_length_c     8.86733
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       536.73096
_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 0.25000 0.50000 0.75000 1.00000
  Pm2 Pm 0.72435 1.00000 0.72435 1.00000
  Pm3 Pm 0.27565 0.00000 0.27565 1.00000
  Pm4 Pm 0.75000 0.50000 0.25000 1.00000
  Pm5 Pm 0.72435 0.72435 1.00000 1.00000
  Pm6 Pm 0.27565 0.27565 0.00000 1.00000
  Pm7 Pm 0.75000 0.25000 0.50000 1.00000
  Pm8 Pm 0.25000 0.75000 0.50000 1.00000
  Pm9 Pm 0.50000 0.25000 0.75000 1.00000
  Pm10 Pm 1.00000 0.72435 0.72435 1.00000
  Pm11 Pm 0.50000 0.75000 0.25000 1.00000
  Pm12 Pm 0.00000 0.27565 0.27565 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.00000 0.50000 0.50000 1.00000
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