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La2Pr12Dy5

Alexandria ALEX

Alex-ID: agm005672680 · 空间群: C2/m (#12)

基础信息

化学式
La2Pr12Dy5
Alex-ID
agm005672680
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
676.84
ų
晶胞参数 a
10.1792
Å
晶胞参数 b
9.6405
Å
晶胞参数 c
8.1220
Å
α 角
89.33
°
β 角
90.00
°
γ 角
121.87
°

组成

元素组成(原子分数)
组成信息
化学式
La2Pr12Dy5
La
2.00 · 10.5%
Pr
12.00 · 63.2%
Dy
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.1252
eV/atom
形成能
0.1224
eV/atom
校正后总能量
-87.9549
eV
原始总能量
-87.9549
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
26.7069
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_38_spg12

分解产物

La3Pr5 PrDy5 Pr

计算时间

2023-06-26 00:02:03.731194

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: agm005672680).

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 agm005672680
data_agm005672680
_cell_length_a     10.17922
_cell_length_b     9.64052
_cell_length_c     8.12197
_cell_angle_alpha  89.33329
_cell_angle_beta   90.00000
_cell_angle_gamma  121.86632
_cell_volume       676.84292
_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 0.78296 1.00000 1.00000 1.00000
  La2 La 0.21704 0.00000 0.00000 1.00000
  Pr1 Pr 0.83721 0.67442 0.12414 1.00000
  Pr2 Pr 0.03765 0.61870 0.79052 1.00000
  Pr3 Pr 0.58105 0.61870 0.79052 1.00000
  Pr4 Pr 0.16725 0.78853 0.38804 1.00000
  Pr5 Pr 0.62128 0.78853 0.38804 1.00000
  Pr6 Pr 0.44869 0.89737 0.71376 1.00000
  Pr7 Pr 0.55131 0.10263 0.28624 1.00000
  Pr8 Pr 0.83275 0.21147 0.61196 1.00000
  Pr9 Pr 0.37872 0.21147 0.61196 1.00000
  Pr10 Pr 0.96235 0.38130 0.20948 1.00000
  Pr11 Pr 0.41895 0.38130 0.20948 1.00000
  Pr12 Pr 0.16279 0.32558 0.87586 1.00000
  Dy1 Dy 0.24847 0.49693 0.50966 1.00000
  Dy2 Dy 0.35216 0.70432 0.08343 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.64784 0.29568 0.91657 1.00000
  Dy5 Dy 0.75153 0.50307 0.49034 1.00000
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