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Pr11Er

Alexandria ALEX

Alex-ID: agm065415155 · 空间群: P-1 (#2)

基础信息

化学式
Pr11Er
Alex-ID
agm065415155
元素数
2
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
429.26
ų
晶胞参数 a
7.3912
Å
晶胞参数 b
8.2693
Å
晶胞参数 c
8.2797
Å
α 角
72.56
°
β 角
63.38
°
γ 角
77.10
°

组成

元素组成(原子分数)
组成信息
化学式
Pr11Er
Pr
11.00 · 91.7%
Er
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0173
eV/atom
形成能
0.0170
eV/atom
校正后总能量
-56.9826
eV
原始总能量
-56.9826
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
19.4624
总磁矩
0.0000
μB

其他信息

原型 ID

AB11_69_spg1

分解产物

Pr2Er7 Pr

计算时间

2025-03-07 06:57:09

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: agm065415155).

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 agm065415155
data_agm065415155
_cell_length_a     7.39123
_cell_length_b     8.26933
_cell_length_c     8.27973
_cell_angle_alpha  72.56362
_cell_angle_beta   63.37698
_cell_angle_gamma  77.10242
_cell_volume       429.26480
_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 0.83306 0.33237 0.66808 1.00000
  Pr2 Pr 0.16694 0.66763 0.33192 1.00000
  Pr3 Pr 0.41504 0.66798 0.83454 1.00000
  Pr4 Pr 0.58496 0.33202 0.16546 1.00000
  Pr5 Pr 0.75154 0.99982 0.49701 1.00000
  Pr6 Pr 0.24846 0.00018 0.50299 1.00000
  Pr7 Pr 0.66789 0.66836 0.33105 1.00000
  Pr8 Pr 0.33211 0.33164 0.66895 1.00000
  Pr9 Pr 0.91630 0.66896 0.83434 1.00000
  Pr10 Pr 0.50000 0.00000 0.00000 1.00000
  Pr11 Pr 0.08370 0.33104 0.16566 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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