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La6DyEr5

Alexandria ALEX

Alex-ID: agm006118035 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
La6DyEr5
Alex-ID
agm006118035
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
405.11
ų
晶胞参数 a
5.2370
Å
晶胞参数 b
9.6229
Å
晶胞参数 c
9.6229
Å
α 角
109.01
°
β 角
105.78
°
γ 角
105.78
°

组成

元素组成（原子分数）
组成信息
化学式
La6DyEr5
Er
5.00 · 41.7%
Dy
1.00 · 8.3%
La
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0298
eV/atom
形成能
0.0234
eV/atom
校正后总能量
-56.7023
eV
原始总能量
-56.7023
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
16.9477
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

La5Dy LaDy4 LaEr2

计算时间

2023-08-29 21:33:21.030818

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: agm006118035).

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 agm006118035
data_agm006118035
_cell_length_a     5.23696
_cell_length_b     9.62291
_cell_length_c     9.62291
_cell_angle_alpha  109.00734
_cell_angle_beta   105.78000
_cell_angle_gamma  105.78004
_cell_volume       405.10935
_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
  Er1 Er 0.50000 0.16685 0.83315 1.00000
  Er2 Er 0.00000 0.33328 0.66672 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 1.00000 0.66672 0.33328 1.00000
  Er5 Er 0.50000 0.83315 0.16685 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  La1 La 0.25028 0.08357 0.41693 1.00000
  La2 La 0.74972 0.58307 0.91643 1.00000
  La3 La 0.75057 0.25053 0.25053 1.00000
  La4 La 0.24943 0.74947 0.74947 1.00000
  La5 La 0.25028 0.41693 0.08357 1.00000
  La6 La 0.74972 0.91643 0.58307 1.00000
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