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LiYbSe2

Alexandria ALEX

Alex-ID: agm002159019 · 空间群: I4_1/amd (#141)

基础信息

化学式
LiYbSe2
Alex-ID
agm002159019
元素数
3
位点数
8
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
187.36
ų
晶胞参数 a
5.7822
Å
晶胞参数 b
5.7822
Å
晶胞参数 c
6.9377
Å
α 角
65.36
°
β 角
65.36
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
LiYbSe2
Yb
2.00 · 25.0%
Se
4.00 · 50.0%
Li
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2048
eV/atom
形成能
-1.2776
eV/atom
校正后总能量
-31.0625
eV
原始总能量
-31.0625
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
7.8735
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_56_spg141

分解产物

YbSe Se Li2Se

计算时间

2018-05-29 18:31:39

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: agm002159019).

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 agm002159019
data_agm002159019
_cell_length_a     5.78218
_cell_length_b     5.78217
_cell_length_c     6.93772
_cell_angle_alpha  65.36406
_cell_angle_beta   65.35576
_cell_angle_gamma  89.98699
_cell_volume       187.35688
_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
  Yb1 Yb 1.00000 0.00001 0.00001 1.00000
  Yb2 Yb 0.24999 0.75001 0.49999 1.00000
  Se1 Se 0.73904 0.73905 0.52191 1.00000
  Se2 Se 0.51092 0.01092 0.97815 1.00000
  Se3 Se 0.98906 0.48909 0.02185 1.00000
  Se4 Se 0.26097 0.26095 0.47810 1.00000
  Li1 Li 0.75004 0.24996 0.49999 1.00000
  Li2 Li 0.49998 0.50002 0.00001 1.00000
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