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Sr3AlGa3

Alexandria ALEX

Alex-ID: agm044304181 · Space group: Imm2 (#44)

Basic Information

Formula
Sr3AlGa3
Alex-ID
agm044304181
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
208.24
ų
Cell a
10.3638
Å
Cell b
10.3638
Å
Cell c
4.3670
Å
α angle
77.82
°
β angle
102.18
°
γ angle
152.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3AlGa3
Sr
3.00 · 42.9%
Al
1.00 · 14.3%
Ga
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.3929
eV/atom
Corrected total energy
-20.6525
eV
Raw total energy
-20.6525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0504
eV
DOS at Fermi level
4.4002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

SrAlGa Sr8Ga7 SrGa2

Computed at

2025-03-09 10:27:15

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: agm044304181).

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 agm044304181
data_agm044304181
_cell_length_a     10.36378
_cell_length_b     10.36378
_cell_length_c     4.36696
_cell_angle_alpha  77.81688
_cell_angle_beta   102.18312
_cell_angle_gamma  152.94775
_cell_volume       208.23766
_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 0.81587 0.18413 0.31547 1.00000
  Sr2 Sr 0.18320 0.81680 0.68305 1.00000
  Sr3 Sr 0.00142 0.99858 0.00120 1.00000
  Al1 Al 0.43574 0.56426 0.43532 1.00000
  Ga1 Ga 0.63506 0.36494 0.13521 1.00000
  Ga2 Ga 0.36497 0.63503 0.86440 1.00000
  Ga3 Ga 0.56526 0.43474 0.56535 1.00000
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