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Pm12Nd6Cd

Alexandria ALEX

Alex-ID: agm006123789 · 空间群: R-3m (#166)

基础信息

化学式
Pm12Nd6Cd
Alex-ID
agm006123789
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
667.16
ų
晶胞参数 a
8.8181
Å
晶胞参数 b
8.8181
Å
晶胞参数 c
8.8181
Å
α 角
97.35
°
β 角
97.35
°
γ 角
97.35
°

组成

元素组成(原子分数)
组成信息
化学式
Pm12Nd6Cd
Pm
12.00 · 63.2%
Nd
6.00 · 31.6%
Cd
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.1431
eV/atom
形成能
0.1067
eV/atom
校正后总能量
-84.5379
eV
原始总能量
-84.5379
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
30.1356
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_25_spg166

分解产物

Pm2Nd Pm2Cd Nd

计算时间

2023-08-25 15:08:53.540879

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: agm006123789).

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 agm006123789
data_agm006123789
_cell_length_a     8.81807
_cell_length_b     8.81807
_cell_length_c     8.81807
_cell_angle_alpha  97.35074
_cell_angle_beta   97.35073
_cell_angle_gamma  97.35073
_cell_volume       667.15657
_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 0.58119 0.17107 0.58128 1.00000
  Pm2 Pm 0.17107 0.58128 0.58119 1.00000
  Pm3 Pm 0.58128 0.58119 0.17107 1.00000
  Pm4 Pm 0.41881 0.82893 0.41872 1.00000
  Pm5 Pm 0.82893 0.41872 0.41881 1.00000
  Pm6 Pm 0.41872 0.41881 0.82893 1.00000
  Pm7 Pm 0.26050 0.99975 0.73960 1.00000
  Pm8 Pm 0.26040 0.73950 0.00025 1.00000
  Pm9 Pm 0.00025 0.26040 0.73950 1.00000
  Pm10 Pm 0.73950 0.00025 0.26040 1.00000
  Pm11 Pm 0.73960 0.26050 0.99975 1.00000
  Pm12 Pm 0.99975 0.73960 0.26050 1.00000
  Nd1 Nd 0.13461 0.13444 0.40641 1.00000
  Nd2 Nd 0.86556 0.59359 0.86539 1.00000
  Nd3 Nd 0.59359 0.86539 0.86556 1.00000
  Nd4 Nd 0.86539 0.86556 0.59359 1.00000
  Nd5 Nd 0.13444 0.40641 0.13461 1.00000
  Nd6 Nd 0.40641 0.13461 0.13444 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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