导航

HEAS Data Platform · 材料科学计算数据库

LiBSe2

Alexandria ALEX

Alex-ID: agm003089529 · 空间群: P1 (#1)

基础信息

化学式
LiBSe2
Alex-ID
agm003089529
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
157.96
ų
晶胞参数 a
6.2708
Å
晶胞参数 b
6.2963
Å
晶胞参数 c
4.3313
Å
α 角
110.18
°
β 角
80.99
°
γ 角
97.63
°

组成

元素组成(原子分数)
组成信息
化学式
LiBSe2
B
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
0.1635
eV/atom
形成能
-0.4064
eV/atom
校正后总能量
-34.3965
eV
原始总能量
-34.3965
eV

电子结构

间接带隙
0.9770
eV
直接带隙
1.2500
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1824_spg1

分解产物

Li5B7Se13 Li2Se

计算时间

2015-06-12 02:26:28

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: agm003089529).

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 agm003089529
data_agm003089529
_cell_length_a     6.27084
_cell_length_b     6.29625
_cell_length_c     4.33135
_cell_angle_alpha  110.17735
_cell_angle_beta   80.98741
_cell_angle_gamma  97.62871
_cell_volume       157.96393
_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
  B1 B 0.16859 0.85011 0.57664 1.00000
  B2 B 0.05667 0.81657 0.22385 1.00000
  Se1 Se 0.15973 0.57681 0.75745 1.00000
  Se2 Se 0.72415 0.68018 0.27590 1.00000
  Se3 Se 0.05212 0.08289 0.03530 1.00000
  Se4 Se 0.49197 0.00612 0.57020 1.00000
  Li1 Li 0.54310 0.73996 0.86314 1.00000
  Li2 Li 0.43252 0.27912 0.24322 1.00000
获取直接链接