导航

HEAS Data Platform · 材料科学计算数据库

Pm12Nd7In

Alexandria ALEX

Alex-ID: agm005808579 · 空间群: R-3 (#148)

基础信息

化学式
Pm12Nd7In
Alex-ID
agm005808579
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
708.69
ų
晶胞参数 a
8.9167
Å
晶胞参数 b
8.9167
Å
晶胞参数 c
8.9167
Å
α 角
89.10
°
β 角
89.10
°
γ 角
89.10
°

组成

元素组成(原子分数)
组成信息
化学式
Pm12Nd7In
Pm
12.00 · 60.0%
Nd
7.00 · 35.0%
In
1.00 · 5.0%

能量与稳定性

凸包上方能量
0.2168
eV/atom
形成能
0.1596
eV/atom
校正后总能量
-89.9915
eV
原始总能量
-89.9915
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
38.0174
总磁矩
0.0005
μB

其他信息

原型 ID

AB7C12_23_spg148

分解产物

PmNd5In2 Pm2Nd Pm5NdIn2

计算时间

2023-07-15 22:22:26.634584

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: agm005808579).

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 agm005808579
data_agm005808579
_cell_length_a     8.91671
_cell_length_b     8.91671
_cell_length_c     8.91671
_cell_angle_alpha  89.09988
_cell_angle_beta   89.09988
_cell_angle_gamma  89.09988
_cell_volume       708.68802
_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 0.00363 0.33462 0.88712 1.00000
  Pm2 Pm 0.66538 0.11288 0.99637 1.00000
  Pm3 Pm 0.46224 0.12258 0.34242 1.00000
  Pm4 Pm 0.87742 0.65758 0.53776 1.00000
  Pm5 Pm 0.11288 0.99637 0.66538 1.00000
  Pm6 Pm 0.65758 0.53776 0.87742 1.00000
  Pm7 Pm 0.34242 0.46224 0.12258 1.00000
  Pm8 Pm 0.88712 0.00363 0.33462 1.00000
  Pm9 Pm 0.12258 0.34242 0.46224 1.00000
  Pm10 Pm 0.53776 0.87742 0.65758 1.00000
  Pm11 Pm 0.33462 0.88712 0.00363 1.00000
  Pm12 Pm 0.99637 0.66538 0.11288 1.00000
  Nd1 Nd 0.21156 0.62162 0.76445 1.00000
  Nd2 Nd 0.37838 0.23555 0.78844 1.00000
  Nd3 Nd 0.23555 0.78844 0.37838 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Nd5 Nd 0.76445 0.21156 0.62162 1.00000
  Nd6 Nd 0.62162 0.76445 0.21156 1.00000
  Nd7 Nd 0.78844 0.37838 0.23555 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
获取直接链接