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SrAlGa3

Alexandria ALEX

Alex-ID: agm005808068 · Space group: I4mm (#107)

Basic Information

Formula
SrAlGa3
Alex-ID
agm005808068
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
109.15
ų
Cell a
4.4773
Å
Cell b
4.4773
Å
Cell c
6.2983
Å
α angle
110.82
°
β angle
110.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAlGa3
Sr
1.00 · 20.0%
Al
1.00 · 20.0%
Ga
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.3715
eV/atom
Corrected total energy
-16.3805
eV
Raw total energy
-16.3805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1730
eV
DOS at Fermi level
0.9965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

SrAlGa3

Computed at

2023-07-02 18:41:01.892132

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: agm005808068).

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 agm005808068
data_agm005808068
_cell_length_a     4.47732
_cell_length_b     4.47732
_cell_length_c     6.29830
_cell_angle_alpha  110.82036
_cell_angle_beta   110.82032
_cell_angle_gamma  90.00000
_cell_volume       109.14763
_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 0.01451 0.01451 0.02903 1.00000
  Al1 Al 0.63801 0.63801 0.27602 1.00000
  Ga1 Ga 0.26793 0.76793 0.53585 1.00000
  Ga2 Ga 0.76793 0.26793 0.53585 1.00000
  Ga3 Ga 0.40188 0.40188 0.80375 1.00000
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