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Pr2Y2Ho5

Alexandria ALEX

Alex-ID: agm033281143 · 空间群: C2/m (#12)

基础信息

化学式
Pr2Y2Ho5
Alex-ID
agm033281143
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
291.74
ų
晶胞参数 a
9.5398
Å
晶胞参数 b
9.5398
Å
晶胞参数 c
9.5837
Å
α 角
64.81
°
β 角
115.19
°
γ 角
158.21
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Y2Ho5
Pr
2.00 · 22.2%
Y
2.00 · 22.2%
Ho
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0021
eV/atom
形成能
-0.0030
eV/atom
校正后总能量
-45.4136
eV
原始总能量
-45.4136
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
11.2856
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_207_spg12

分解产物

PrYHo PrY2 PrHo8

计算时间

2025-02-03 09:18:08

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: agm033281143).

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 agm033281143
data_agm033281143
_cell_length_a     9.53977
_cell_length_b     9.53977
_cell_length_c     9.58371
_cell_angle_alpha  64.81032
_cell_angle_beta   115.18968
_cell_angle_gamma  158.21196
_cell_volume       291.74428
_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 0.33487 0.66513 0.49950 1.00000
  Pr2 Pr 0.66513 0.33487 0.50050 1.00000
  Y1 Y 0.85335 0.14665 0.83788 1.00000
  Y2 Y 0.14665 0.85335 0.16212 1.00000
  Ho1 Ho 0.81488 0.18512 0.16337 1.00000
  Ho2 Ho 0.18512 0.81488 0.83663 1.00000
  Ho3 Ho 0.51916 0.48084 0.83402 1.00000
  Ho4 Ho 0.48084 0.51916 0.16598 1.00000
  Ho5 Ho 0.00000 0.00000 0.50000 1.00000
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