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Ba3Sr7Li2

Alexandria ALEX

Alex-ID: agm101608901 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Sr7Li2
Alex-ID
agm101608901
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
660.46
ų
Cell a
7.9592
Å
Cell b
7.9592
Å
Cell c
12.6870
Å
α angle
73.29
°
β angle
106.71
°
γ angle
119.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Sr7Li2
Ba
3.00 · 25.0%
Sr
7.00 · 58.3%
Li
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
0.0852
eV/atom
Corrected total energy
-20.3997
eV
Raw total energy
-20.3997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
8.9503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

Ba15Sr Sr Li

Computed at

2025-05-16 21:14:54

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: agm101608901).

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 agm101608901
data_agm101608901
_cell_length_a     7.95923
_cell_length_b     7.95923
_cell_length_c     12.68699
_cell_angle_alpha  73.29021
_cell_angle_beta   106.70979
_cell_angle_gamma  119.36366
_cell_volume       660.45827
_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 0.50000 1.00000
  Ba2 Ba 0.14126 0.85874 0.92941 1.00000
  Ba3 Ba 0.85874 0.14126 0.07059 1.00000
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.06816 0.42473 0.73233 1.00000
  Sr3 Sr 0.57527 0.93184 0.73233 1.00000
  Sr4 Sr 0.56079 0.43921 0.69470 1.00000
  Sr5 Sr 0.93184 0.57527 0.26767 1.00000
  Sr6 Sr 0.43921 0.56079 0.30530 1.00000
  Sr7 Sr 0.42473 0.06816 0.26767 1.00000
  Li1 Li 0.29980 0.70020 0.50248 1.00000
  Li2 Li 0.70020 0.29980 0.49752 1.00000
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