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LiLaEr

Alexandria ALEX

Alex-ID: agm005692913 · 空间群: P-3m1 (#164)

基础信息

化学式
LiLaEr
Alex-ID
agm005692913
元素数
3
位点数
6
空间群
P-3m1 (#164)
晶系
trigonal
体积
177.75
ų
晶胞参数 a
3.5396
Å
晶胞参数 b
3.5396
Å
晶胞参数 c
19.9866
Å
α 角
120.32
°
β 角
120.32
°
γ 角
61.21
°

组成

元素组成(原子分数)
组成信息
化学式
LiLaEr
Li
2.00 · 33.3%
La
2.00 · 33.3%
Er
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1039
eV/atom
形成能
0.0994
eV/atom
校正后总能量
-22.2116
eV
原始总能量
-22.2116
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0315
eV
费米能级态密度
7.7573
总磁矩
-0.0023
μB

其他信息

原型 ID

ABC_2426_spg160

分解产物

La7Er LaEr2 Li

计算时间

2023-06-17 20:48:55.483332

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: agm005692913).

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 agm005692913
data_agm005692913
_cell_length_a     3.53956
_cell_length_b     3.53956
_cell_length_c     19.98658
_cell_angle_alpha  120.31625
_cell_angle_beta   120.31625
_cell_angle_gamma  61.21036
_cell_volume       177.74829
_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
  Li1 Li 0.95954 0.95954 0.56396 1.00000
  Li2 Li 0.04046 0.04046 0.43604 1.00000
  La1 La 0.63105 0.63105 0.90254 1.00000
  La2 La 0.36895 0.36895 0.09746 1.00000
  Er1 Er 0.94043 0.94043 0.72365 1.00000
  Er2 Er 0.05957 0.05957 0.27635 1.00000
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