导航

HEAS Data Platform · 材料科学计算数据库

Pr3NdHo4

Alexandria ALEX

Alex-ID: agm017284391 · 空间群: C2/m (#12)

基础信息

化学式
Pr3NdHo4
Alex-ID
agm017284391
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
265.81
ų
晶胞参数 a
12.1621
Å
晶胞参数 b
12.1621
Å
晶胞参数 c
6.2869
Å
α 角
75.01
°
β 角
104.99
°
γ 角
162.77
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3NdHo4
Pr
3.00 · 37.5%
Nd
1.00 · 12.5%
Ho
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0005
eV/atom
形成能
-0.0023
eV/atom
校正后总能量
-37.4568
eV
原始总能量
-37.4568
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0098
eV
费米能级态密度
8.5068
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_215_spg10

分解产物

Pr2NdHo6 Pr(NdHo3)2 Pr

计算时间

2025-03-12 23:14:57

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: agm017284391).

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 agm017284391
data_agm017284391
_cell_length_a     12.16208
_cell_length_b     12.16208
_cell_length_c     6.28693
_cell_angle_alpha  75.01091
_cell_angle_beta   104.98909
_cell_angle_gamma  162.77345
_cell_volume       265.81294
_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 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.25002 0.74998 0.75010 1.00000
  Pr3 Pr 0.74998 0.25002 0.24990 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.62488 0.37512 0.78860 1.00000
  Ho2 Ho 0.37512 0.62488 0.21140 1.00000
  Ho3 Ho 0.87518 0.12482 0.71181 1.00000
  Ho4 Ho 0.12482 0.87518 0.28819 1.00000
获取直接链接