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Pr3Y8Ho

Alexandria ALEX

Alex-ID: agm006010832 · 空间群: Cm (#8)

基础信息

化学式
Pr3Y8Ho
Alex-ID
agm006010832
元素数
3
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
396.92
ų
晶胞参数 a
8.0423
Å
晶胞参数 b
9.5276
Å
晶胞参数 c
9.5276
Å
α 角
64.78
°
β 角
132.45
°
γ 角
132.45
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3Y8Ho
Pr
3.00 · 25.0%
Y
8.00 · 66.7%
Ho
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0289
eV/atom
形成能
0.0208
eV/atom
校正后总能量
-70.3847
eV
原始总能量
-70.3847
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
17.5337
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_361_spg8

分解产物

YHo8 Y5Ho PrY2

计算时间

2023-09-14 15:58:47

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: agm006010832).

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 agm006010832
data_agm006010832
_cell_length_a     8.04226
_cell_length_b     9.52762
_cell_length_c     9.52760
_cell_angle_alpha  64.78008
_cell_angle_beta   132.44776
_cell_angle_gamma  132.44743
_cell_volume       396.91733
_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 0.58388 0.70860 0.20754 1.00000
  Pr2 Pr 0.58388 0.20754 0.70860 1.00000
  Pr3 Pr 0.74935 0.37499 0.37499 1.00000
  Y1 Y 0.41384 0.04080 0.04080 1.00000
  Y2 Y 0.08521 0.70939 0.70939 1.00000
  Y3 Y 0.25080 0.87447 0.37478 1.00000
  Y4 Y 0.25081 0.37478 0.87447 1.00000
  Y5 Y 0.41871 0.54302 0.54302 1.00000
  Y6 Y 0.08173 0.20730 0.20730 1.00000
  Y7 Y 0.91565 0.54313 0.04109 1.00000
  Y8 Y 0.91565 0.04109 0.54313 1.00000
  Ho1 Ho 0.75050 0.87489 0.87489 1.00000
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