导航

HEAS Data Platform · 材料科学计算数据库

Pr12Nd5Sc2

Alexandria ALEX

Alex-ID: agm005648950 · 空间群: C2/m (#12)

基础信息

化学式
Pr12Nd5Sc2
Alex-ID
agm005648950
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
671.61
ų
晶胞参数 a
7.1571
Å
晶胞参数 b
8.8813
Å
晶胞参数 c
11.9539
Å
α 角
111.06
°
β 角
107.42
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr12Nd5Sc2
Pr
12.00 · 63.2%
Nd
5.00 · 26.3%
Sc
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.1455
eV/atom
形成能
0.1454
eV/atom
校正后总能量
-91.1692
eV
原始总能量
-91.1692
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
30.0721
总磁矩
0.0006
μB

其他信息

原型 ID

A2B5C12_90_spg12

分解产物

Pr PrNd2 Sc

计算时间

2023-06-27 15:48:21.852305

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: agm005648950).

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 agm005648950
data_agm005648950
_cell_length_a     7.15713
_cell_length_b     8.88129
_cell_length_c     11.95392
_cell_angle_alpha  111.06169
_cell_angle_beta   107.41937
_cell_angle_gamma  90.00000
_cell_volume       671.60798
_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 0.87124 0.97793 0.74248 1.00000
  Pr2 Pr 0.45602 0.79283 0.40852 1.00000
  Pr3 Pr 0.95250 0.79283 0.40852 1.00000
  Pr4 Pr 0.35758 0.37537 0.20690 1.00000
  Pr5 Pr 0.84931 0.37537 0.20690 1.00000
  Pr6 Pr 0.54905 0.69993 0.09810 1.00000
  Pr7 Pr 0.45095 0.30007 0.90190 1.00000
  Pr8 Pr 0.64242 0.62463 0.79310 1.00000
  Pr9 Pr 0.15069 0.62463 0.79310 1.00000
  Pr10 Pr 0.54398 0.20717 0.59148 1.00000
  Pr11 Pr 0.04750 0.20717 0.59148 1.00000
  Pr12 Pr 0.12876 0.02207 0.25752 1.00000
  Nd1 Nd 0.75245 0.51526 0.50489 1.00000
  Nd2 Nd 0.64625 0.09430 0.29250 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.35375 0.90570 0.70750 1.00000
  Nd5 Nd 0.24755 0.48474 0.49511 1.00000
  Sc1 Sc 0.73152 0.00000 0.00000 1.00000
  Sc2 Sc 0.26848 0.00000 1.00000 1.00000
获取直接链接