Navigation

HEAS Data Platform · Materials Science Database

Ba3Sr2Li7

Alexandria ALEX

Alex-ID: agm025317552 · Space group: R-3m (#166)

Basic Information

Formula
Ba3Sr2Li7
Alex-ID
agm025317552
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
455.23
ų
Cell a
11.2005
Å
Cell b
11.2005
Å
Cell c
11.2005
Å
α angle
36.97
°
β angle
36.97
°
γ angle
36.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Sr2Li7
Ba
3.00 · 25.0%
Sr
2.00 · 16.7%
Li
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
0.0683
eV/atom
Corrected total energy
-21.7244
eV
Raw total energy
-21.7244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Ba15Sr Sr Li

Computed at

2025-05-16 23:52:44

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: agm025317552).

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 agm025317552
data_agm025317552
_cell_length_a     11.20045
_cell_length_b     11.20045
_cell_length_c     11.20045
_cell_angle_alpha  36.96554
_cell_angle_beta   36.96554
_cell_angle_gamma  36.96554
_cell_volume       455.22696
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.13894 0.13894 0.13894 1.00000
  Ba3 Ba 0.86106 0.86106 0.86106 1.00000
  Sr1 Sr 0.32913 0.32913 0.32913 1.00000
  Sr2 Sr 0.67087 0.67087 0.67087 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.11079 0.58174 0.58174 1.00000
  Li3 Li 0.58174 0.58174 0.11079 1.00000
  Li4 Li 0.58174 0.11079 0.58174 1.00000
  Li5 Li 0.88921 0.41826 0.41826 1.00000
  Li6 Li 0.41826 0.88921 0.41826 1.00000
  Li7 Li 0.41826 0.41826 0.88921 1.00000
Get direct link