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La2Pr5Ho12

Alexandria ALEX

Alex-ID: agm005659219 · 空间群: P-1 (#2)

基础信息

化学式
La2Pr5Ho12
Alex-ID
agm005659219
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
626.10
ų
晶胞参数 a
6.2342
Å
晶胞参数 b
11.3511
Å
晶胞参数 c
15.6917
Å
α 角
142.81
°
β 角
109.52
°
γ 角
79.37
°

组成

元素组成(原子分数)
组成信息
化学式
La2Pr5Ho12
La
2.00 · 10.5%
Pr
5.00 · 26.3%
Ho
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0295
eV/atom
形成能
0.0255
eV/atom
校正后总能量
-88.2325
eV
原始总能量
-88.2325
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
27.2602
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_342_spg2

分解产物

Pr2Ho7 Pr LaHo2

计算时间

2023-06-25 21:57:27.188469

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: agm005659219).

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 agm005659219
data_agm005659219
_cell_length_a     6.23420
_cell_length_b     11.35107
_cell_length_c     15.69174
_cell_angle_alpha  142.80931
_cell_angle_beta   109.52117
_cell_angle_gamma  79.36594
_cell_volume       626.10221
_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
  La1 La 0.73659 0.10704 0.02695 1.00000
  La2 La 0.26340 0.89296 0.97305 1.00000
  Pr1 Pr 0.42145 0.62915 0.65622 1.00000
  Pr2 Pr 0.15881 0.73800 0.18474 1.00000
  Pr3 Pr 0.00000 1.00000 0.50000 1.00000
  Pr4 Pr 0.84119 0.26200 0.81526 1.00000
  Pr5 Pr 0.57855 0.37085 0.34378 1.00000
  Ho1 Ho 0.10417 0.15851 0.29215 1.00000
  Ho2 Ho 0.31626 0.47207 0.86765 1.00000
  Ho3 Ho 0.78944 0.68096 0.92071 1.00000
  Ho4 Ho 0.05271 0.58190 0.39531 1.00000
  Ho5 Ho 0.52787 0.78883 0.44736 1.00000
  Ho6 Ho 0.36729 0.05155 0.76166 1.00000
  Ho7 Ho 0.63272 0.94845 0.23834 1.00000
  Ho8 Ho 0.94730 0.41810 0.60469 1.00000
  Ho9 Ho 0.47213 0.21117 0.55264 1.00000
  Ho10 Ho 0.68374 0.52793 0.13235 1.00000
  Ho11 Ho 0.21056 0.31904 0.07929 1.00000
  Ho12 Ho 0.89583 0.84149 0.70785 1.00000
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