Navigation

HEAS Data Platform · Materials Science Database

Sr2LiO12

Alexandria ALEX

Alex-ID: agm005238702 · Space group: P-1 (#2)

Basic Information

Formula
Sr2LiO12
Alex-ID
agm005238702
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
213.56
ų
Cell a
4.9644
Å
Cell b
6.1109
Å
Cell c
8.0955
Å
α angle
103.89
°
β angle
71.91
°
γ angle
112.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2LiO12
Sr
2.00 · 13.3%
Li
1.00 · 6.7%
O
12.00 · 80.0%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-1.4343
eV/atom
Corrected total energy
-86.3059
eV
Raw total energy
-77.8784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0898
eV
DOS at Fermi level
5.7246
Total magnetisation
5.0021
μB

Additional Information

Prototype ID

AB2C12_55_spg2

Decomposition

SrO3 LiO8 Li2O

Computed at

2022-12-12 11:23:25.642884

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238702).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005238702
data_agm005238702
_cell_length_a     4.96445
_cell_length_b     6.11090
_cell_length_c     8.09551
_cell_angle_alpha  103.88789
_cell_angle_beta   71.90786
_cell_angle_gamma  112.53938
_cell_volume       213.56366
_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 0.88430 0.82999 0.74027 1.00000
  Sr2 Sr 0.11570 0.17001 0.25973 1.00000
  Li1 Li 0.00000 0.50000 0.00000 1.00000
  O1 O 0.17102 0.86264 0.97193 1.00000
  O2 O 0.99425 0.22109 0.61088 1.00000
  O3 O 0.82898 0.13736 0.02807 1.00000
  O4 O 0.00575 0.77891 0.38912 1.00000
  O5 O 0.38947 0.93654 0.82874 1.00000
  O6 O 0.01381 0.42880 0.71082 1.00000
  O7 O 0.61053 0.06346 0.17126 1.00000
  O8 O 0.98619 0.57120 0.28918 1.00000
  O9 O 0.49514 0.59949 0.54634 1.00000
  O10 O 0.45282 0.53174 0.94403 1.00000
  O11 O 0.50486 0.40051 0.45366 1.00000
  O12 O 0.54718 0.46826 0.05597 1.00000
Get direct link