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Pr6Nd3YHo2

Alexandria ALEX

Alex-ID: agm004632100 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pr6Nd3YHo2
Alex-ID
agm004632100
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
416.90
ų
晶胞参数 a
6.3672
Å
晶胞参数 b
6.3672
Å
晶胞参数 c
12.0642
Å
α 角
95.04
°
β 角
95.04
°
γ 角
120.02
°

组成

元素组成（原子分数）
组成信息
化学式
Pr6Nd3YHo2
Pr
6.00 · 50.0%
Nd
3.00 · 25.0%
Y
1.00 · 8.3%
Ho
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0196
eV/atom
形成能
0.0164
eV/atom
校正后总能量
-58.4435
eV
原始总能量
-58.4435
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
15.8123
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C3D6_178_spg12

分解产物

PrNd3Ho4 Pr3Nd3Y2 Pr

计算时间

2022-06-30 23:07:14.252607

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: agm004632100).

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 agm004632100
data_agm004632100
_cell_length_a     6.36716
_cell_length_b     6.36716
_cell_length_c     12.06424
_cell_angle_alpha  95.03763
_cell_angle_beta   95.03763
_cell_angle_gamma  120.01929
_cell_volume       416.89843
_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 0.91726 0.58284 0.75409 1.00000
  Pr2 Pr 0.74851 0.74851 0.24594 1.00000
  Pr3 Pr 0.08274 0.41716 0.24591 1.00000
  Pr4 Pr 0.58284 0.91726 0.75409 1.00000
  Pr5 Pr 0.25149 0.25149 0.75406 1.00000
  Pr6 Pr 0.41716 0.08274 0.24591 1.00000
  Nd1 Nd 0.16687 0.83313 0.50000 1.00000
  Nd2 Nd 0.83313 0.16687 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33328 0.66672 0.00000 1.00000
  Ho2 Ho 0.66672 0.33328 0.00000 1.00000
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