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Pr3Ho2

Alexandria ALEX

Alex-ID: agm007836633 · 空间群: C2/m (#12)

基础信息

化学式
Pr3Ho2
Alex-ID
agm007836633
元素数
2
位点数
5
空间群
C2/m (#12)
晶系
monoclinic
体积
170.29
ų
晶胞参数 a
6.2879
Å
晶胞参数 b
6.2879
Å
晶胞参数 c
8.1399
Å
α 角
49.94
°
β 角
130.06
°
γ 角
131.72
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3Ho2
Pr
3.00 · 60.0%
Ho
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0227
eV/atom
形成能
0.0215
eV/atom
校正后总能量
-23.4015
eV
原始总能量
-23.4015
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
7.0684
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_372_spg71

分解产物

Pr2Ho7 Pr

计算时间

2025-04-16 03:40:29

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: agm007836633).

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 agm007836633
data_agm007836633
_cell_length_a     6.28793
_cell_length_b     6.28793
_cell_length_c     8.13987
_cell_angle_alpha  49.93578
_cell_angle_beta   130.06422
_cell_angle_gamma  131.71830
_cell_volume       170.29064
_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 0.09720 0.90280 0.39657 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.90280 0.09720 0.60343 1.00000
  Ho1 Ho 0.30164 0.69836 0.20041 1.00000
  Ho2 Ho 0.69836 0.30164 0.79959 1.00000
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