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La3Pr5Ho3

Alexandria ALEX

Alex-ID: agm005685633 · 空间群: P-62m (#189)

基础信息

化学式
La3Pr5Ho3
Alex-ID
agm005685633
元素数
3
位点数
11
空间群
P-62m (#189)
晶系
hexagonal
体积
400.10
ų
晶胞参数 a
3.4698
Å
晶胞参数 b
11.5389
Å
晶胞参数 c
11.5389
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
La3Pr5Ho3
La
3.00 · 27.3%
Pr
5.00 · 45.5%
Ho
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.3090
eV/atom
形成能
0.3032
eV/atom
校正后总能量
-49.1024
eV
原始总能量
-49.1024
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
18.5175
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C5_64_spg189

分解产物

La3Pr5 Pr LaHo2

计算时间

2023-06-23 00:01:49.693536

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: agm005685633).

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 agm005685633
data_agm005685633
_cell_length_a     3.46983
_cell_length_b     11.53892
_cell_length_c     11.53891
_cell_angle_alpha  119.99995
_cell_angle_beta   90.00101
_cell_angle_gamma  89.99870
_cell_volume       400.10097
_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 1.00000 0.59922 1.00000 1.00000
  La2 La 0.00000 1.00000 0.59922 1.00000
  La3 La 1.00000 0.40078 0.40078 1.00000
  Pr1 Pr 0.50000 0.66667 0.33333 1.00000
  Pr2 Pr 0.50000 0.33333 0.66667 1.00000
  Pr3 Pr 0.50001 0.33567 0.00000 1.00000
  Pr4 Pr 0.50000 0.66433 0.66433 1.00000
  Pr5 Pr 0.49999 0.00000 0.33567 1.00000
  Ho1 Ho 0.50000 0.84228 1.00000 1.00000
  Ho2 Ho 0.50000 0.15772 0.15772 1.00000
  Ho3 Ho 0.50000 1.00000 0.84228 1.00000
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