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Sr6LiGa2

Alexandria ALEX

Alex-ID: agm005803867 · Space group: Immm (#71)

Basic Information

Formula
Sr6LiGa2
Alex-ID
agm005803867
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
733.56
ų
Cell a
9.8633
Å
Cell b
9.8633
Å
Cell c
9.8633
Å
α angle
104.07
°
β angle
111.27
°
γ angle
113.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6LiGa2
Sr
12.00 · 66.7%
Li
2.00 · 11.1%
Ga
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.1637
eV/atom
Corrected total energy
-39.1664
eV
Raw total energy
-39.1664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
23.4044
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Sr8Ga7 SrLiGa Sr

Computed at

2023-07-08 14:39:21.776875

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: agm005803867).

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 agm005803867
data_agm005803867
_cell_length_a     9.86331
_cell_length_b     9.86331
_cell_length_c     9.86331
_cell_angle_alpha  104.06633
_cell_angle_beta   111.26997
_cell_angle_gamma  113.21560
_cell_volume       733.56070
_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 0.53747 0.71898 0.81850 1.00000
  Sr2 Sr 0.46253 0.28102 0.18150 1.00000
  Sr3 Sr 0.09952 0.28102 0.81850 1.00000
  Sr4 Sr 0.90048 0.71898 0.18150 1.00000
  Sr5 Sr 0.80360 0.75566 0.55925 1.00000
  Sr6 Sr 0.19640 0.24434 0.44075 1.00000
  Sr7 Sr 0.19640 0.75566 0.95206 1.00000
  Sr8 Sr 0.80360 0.24434 0.04794 1.00000
  Sr9 Sr 0.67638 0.34273 0.66635 1.00000
  Sr10 Sr 0.32362 0.65727 0.33365 1.00000
  Sr11 Sr 0.32362 0.98997 0.66635 1.00000
  Sr12 Sr 0.67638 0.01003 0.33365 1.00000
  Li1 Li 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.39099 0.89099 1.00000
  Ga2 Ga 0.50000 0.60901 0.10901 1.00000
  Ga3 Ga 0.68561 0.00000 0.68561 1.00000
  Ga4 Ga 0.31439 1.00000 0.31439 1.00000
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