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La2SmEr8

Alexandria ALEX

Alex-ID: agm005992777 · 空间群: Immm (#71)

基础信息

化学式
La2SmEr8
Alex-ID
agm005992777
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
358.68
ų
晶胞参数 a
5.5240
Å
晶胞参数 b
8.1071
Å
晶胞参数 c
9.3918
Å
α 角
115.57
°
β 角
107.10
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
La2SmEr8
La
2.00 · 18.2%
Sm
1.00 · 9.1%
Er
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1300
eV/atom
形成能
0.1230
eV/atom
校正后总能量
-49.7285
eV
原始总能量
-49.7285
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
14.8736
总磁矩
0.0004
μB

其他信息

原型 ID

AB2C8_1013_spg71

分解产物

SmEr8 Sm2Er7 LaEr2

计算时间

2023-10-20 16:48:08

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: agm005992777).

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 agm005992777
data_agm005992777
_cell_length_a     5.52396
_cell_length_b     8.10708
_cell_length_c     9.39178
_cell_angle_alpha  115.56718
_cell_angle_beta   107.10265
_cell_angle_gamma  90.00001
_cell_volume       358.68141
_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 0.20132 0.70132 0.40264 1.00000
  La2 La 0.79868 0.29868 0.59736 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.63583 0.84304 0.27165 1.00000
  Er2 Er 0.36420 0.57140 0.72840 1.00000
  Er3 Er 0.15927 0.15928 0.31854 1.00000
  Er4 Er 0.99999 0.29213 0.99999 1.00000
  Er5 Er 0.84073 0.84072 0.68146 1.00000
  Er6 Er 0.63580 0.42860 0.27160 1.00000
  Er7 Er 0.36417 0.15696 0.72835 1.00000
  Er8 Er 0.00001 0.70787 0.00001 1.00000
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