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La2Pr5Er6

Alexandria ALEX

Alex-ID: agm005661007 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
La2Pr5Er6
Alex-ID
agm005661007
元素数
3
位点数
26
空间群
Pbam (#55)
晶系
orthorhombic
体积
888.87
ų
晶胞参数 a
3.6214
Å
晶胞参数 b
11.7526
Å
晶胞参数 c
20.8849
Å
α 角
90.00
°
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
La2Pr5Er6
La
4.00 · 15.4%
Pr
10.00 · 38.5%
Er
12.00 · 46.2%

能量与稳定性

凸包上方能量
0.0985
eV/atom
形成能
0.0940
eV/atom
校正后总能量
-119.8589
eV
原始总能量
-119.8589
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
37.6548
总磁矩
0.0001
μB

其他信息

原型 ID

A2B5C6_66_spg55

分解产物

Pr2Er7 Pr LaEr2

计算时间

2023-06-20 00:33:41.381235

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: agm005661007).

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 agm005661007
data_agm005661007
_cell_length_a     3.62136
_cell_length_b     11.75256
_cell_length_c     20.88493
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       888.86893
_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 0.00000 0.31486 0.26955 1.00000
  La2 La 0.00000 0.68514 0.73045 1.00000
  La3 La 0.00000 0.81486 0.23045 1.00000
  La4 La 0.00000 0.18514 0.76955 1.00000
  Pr1 Pr 0.50000 0.30196 0.43570 1.00000
  Pr2 Pr 0.50000 0.69804 0.56430 1.00000
  Pr3 Pr 0.50000 0.80196 0.06430 1.00000
  Pr4 Pr 0.50000 0.19804 0.93570 1.00000
  Pr5 Pr 0.50000 0.57224 0.29005 1.00000
  Pr6 Pr 0.50000 0.42776 0.70995 1.00000
  Pr7 Pr 0.50000 0.07224 0.20995 1.00000
  Pr8 Pr 0.50000 0.92776 0.79005 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.06290 0.35715 1.00000
  Er2 Er 0.00000 0.93710 0.64285 1.00000
  Er3 Er 0.00000 0.56290 0.14285 1.00000
  Er4 Er 0.00000 0.43710 0.85715 1.00000
  Er5 Er 0.50000 0.31123 0.12092 1.00000
  Er6 Er 0.50000 0.68877 0.87908 1.00000
  Er7 Er 0.50000 0.81123 0.37908 1.00000
  Er8 Er 0.50000 0.18877 0.62092 1.00000
  Er9 Er 0.00000 0.57108 0.43225 1.00000
  Er10 Er 0.00000 0.42892 0.56775 1.00000
  Er11 Er 0.00000 0.07108 0.06775 1.00000
  Er12 Er 0.00000 0.92892 0.93225 1.00000
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