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LaEr2Sc5

Alexandria ALEX

Alex-ID: agm012158643 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
LaEr2Sc5
Alex-ID
agm012158643
元素数
3
位点数
32
空间群
Pbam (#55)
晶系
orthorhombic
体积
874.70
ų
晶胞参数 a
6.8626
Å
晶胞参数 b
10.9128
Å
晶胞参数 c
11.6799
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
LaEr2Sc5
La
4.00 · 12.5%
Er
8.00 · 25.0%
Sc
20.00 · 62.5%

能量与稳定性

凸包上方能量
0.0638
eV/atom
形成能
0.0606
eV/atom
校正后总能量
-180.9053
eV
原始总能量
-180.9053
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
49.9633
总磁矩
-0.0003
μB

其他信息

原型 ID

AB2C5_256_spg55

分解产物

LaEr2 Sc

计算时间

2024-07-06 00:17:05.049189

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: agm012158643).

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 agm012158643
data_agm012158643
_cell_length_a     6.86260
_cell_length_b     10.91277
_cell_length_c     11.67985
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       874.70409
_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 0.50000 0.25504 0.58065 1.00000
  La2 La 0.50000 0.74496 0.41935 1.00000
  La3 La 0.50000 0.75504 0.91935 1.00000
  La4 La 0.50000 0.24496 0.08065 1.00000
  Er1 Er 0.00000 0.24553 0.08258 1.00000
  Er2 Er 0.00000 0.75447 0.91742 1.00000
  Er3 Er 0.00000 0.74553 0.41742 1.00000
  Er4 Er 0.00000 0.25447 0.58258 1.00000
  Er5 Er 0.24666 0.50000 0.00000 1.00000
  Er6 Er 0.75334 0.00000 0.50000 1.00000
  Er7 Er 0.75334 0.50000 0.00000 1.00000
  Er8 Er 0.24666 0.00000 0.50000 1.00000
  Sc1 Sc 0.24455 0.24955 0.83067 1.00000
  Sc2 Sc 0.24455 0.75045 0.16933 1.00000
  Sc3 Sc 0.75545 0.74955 0.66933 1.00000
  Sc4 Sc 0.75545 0.25045 0.33067 1.00000
  Sc5 Sc 0.75545 0.75045 0.16933 1.00000
  Sc6 Sc 0.75545 0.24955 0.83067 1.00000
  Sc7 Sc 0.24455 0.25045 0.33067 1.00000
  Sc8 Sc 0.24455 0.74955 0.66933 1.00000
  Sc9 Sc 0.50000 0.00179 0.75229 1.00000
  Sc10 Sc 0.50000 0.99821 0.24771 1.00000
  Sc11 Sc 0.50000 0.50179 0.74771 1.00000
  Sc12 Sc 0.50000 0.49821 0.25229 1.00000
  Sc13 Sc 0.00000 0.00164 0.75398 1.00000
  Sc14 Sc 0.00000 0.99836 0.24602 1.00000
  Sc15 Sc 0.00000 0.50164 0.74602 1.00000
  Sc16 Sc 0.00000 0.49836 0.25398 1.00000
  Sc17 Sc 0.24564 0.00000 0.00000 1.00000
  Sc18 Sc 0.75436 0.50000 0.50000 1.00000
  Sc19 Sc 0.75436 0.00000 0.00000 1.00000
  Sc20 Sc 0.24564 0.50000 0.50000 1.00000
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