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SrLi2(MgGa)2

Alexandria ALEX

Alex-ID: agm024241073 · Space group: R-3m (#166)

Basic Information

Formula
SrLi2(MgGa)2
Alex-ID
agm024241073
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
160.95
ų
Cell a
9.0343
Å
Cell b
9.0343
Å
Cell c
9.0343
Å
α angle
29.77
°
β angle
29.77
°
γ angle
29.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLi2(MgGa)2
Sr
1.00 · 14.3%
Li
2.00 · 28.6%
Mg
2.00 · 28.6%
Ga
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.2430
eV/atom
Corrected total energy
-16.4659
eV
Raw total energy
-16.4659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_74_spg12

Decomposition

SrMgGa Li2MgGa

Computed at

2025-05-05 05:31:58

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: agm024241073).

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 agm024241073
data_agm024241073
_cell_length_a     9.03433
_cell_length_b     9.03433
_cell_length_c     9.03433
_cell_angle_alpha  29.76809
_cell_angle_beta   29.76809
_cell_angle_gamma  29.76809
_cell_volume       160.94868
_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 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.43266 0.43266 0.43266 1.00000
  Li2 Li 0.56734 0.56734 0.56734 1.00000
  Mg1 Mg 0.86268 0.86268 0.86268 1.00000
  Mg2 Mg 0.13732 0.13732 0.13732 1.00000
  Ga1 Ga 0.24883 0.24883 0.24883 1.00000
  Ga2 Ga 0.75117 0.75117 0.75117 1.00000
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