导航

HEAS Data Platform · 材料科学计算数据库

Sr2LiO12

Alexandria ALEX

Alex-ID: agm005267281 · 空间群: P1 (#1)

基础信息

化学式
Sr2LiO12
Alex-ID
agm005267281
元素数
3
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
214.21
ų
晶胞参数 a
5.8603
Å
晶胞参数 b
5.0563
Å
晶胞参数 c
8.1550
Å
α 角
105.02
°
β 角
71.82
°
γ 角
108.54
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2LiO12
Sr
2.00 · 13.3%
Li
1.00 · 6.7%
O
12.00 · 80.0%

能量与稳定性

凸包上方能量
0.0244
eV/atom
形成能
-1.4447
eV/atom
校正后总能量
-86.4618
eV
原始总能量
-78.0343
eV

电子结构

间接带隙
0.0513
eV
直接带隙
0.0583
eV
费米能级态密度
4.2129
总磁矩
5.0233
μB

其他信息

原型 ID

AB2C12_54_spg1

分解产物

SrO3 LiO8 Li2O

计算时间

2022-12-12 11:35:12.612259

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: agm005267281).

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 agm005267281
data_agm005267281
_cell_length_a     5.86033
_cell_length_b     5.05628
_cell_length_c     8.15498
_cell_angle_alpha  105.01818
_cell_angle_beta   71.82352
_cell_angle_gamma  108.53945
_cell_volume       214.21315
_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
  Sr1 Sr 0.80124 0.91426 0.78225 1.00000
  Sr2 Sr 0.17095 0.10966 0.24346 1.00000
  Li1 Li 0.48966 0.04687 0.50905 1.00000
  O1 O 0.33033 0.95128 0.88957 1.00000
  O2 O 0.84044 0.21602 0.54387 1.00000
  O3 O 0.81095 0.01792 0.10772 1.00000
  O4 O 0.13572 0.81726 0.47962 1.00000
  O5 O 0.28145 0.10219 0.80013 1.00000
  O6 O 0.88632 0.41284 0.68402 1.00000
  O7 O 0.59114 0.98125 0.22696 1.00000
  O8 O 0.10422 0.62151 0.33591 1.00000
  O9 O 0.50805 0.66695 0.55429 1.00000
  O10 O 0.47073 0.47798 0.92991 1.00000
  O11 O 0.44726 0.41502 0.46420 1.00000
  O12 O 0.54405 0.34899 0.01331 1.00000
获取直接链接