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Sr2Al4InGa3

Alexandria ALEX

Alex-ID: agm004534366 · Space group: P-4m2 (#115)

Basic Information

Formula
Sr2Al4InGa3
Alex-ID
agm004534366
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
226.74
ų
Cell a
4.5086
Å
Cell b
4.5086
Å
Cell c
11.1544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Al4InGa3
Sr
2.00 · 20.0%
Al
4.00 · 40.0%
In
1.00 · 10.0%
Ga
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.3058
eV/atom
Corrected total energy
-33.2769
eV
Raw total energy
-33.2769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1830
eV
DOS at Fermi level
2.0693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Sr(AlGa)2 SrIn2 Al

Computed at

2022-06-21 01:27:31.877036

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: agm004534366).

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 agm004534366
data_agm004534366
_cell_length_a     4.50857
_cell_length_b     4.50857
_cell_length_c     11.15437
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.73702
_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 0.50000 0.00000 0.24540 1.00000
  Sr2 Sr 0.00000 0.50000 0.75460 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.64039 1.00000
  Al4 Al 0.00000 0.50000 0.35961 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.87095 1.00000
  Ga3 Ga 0.00000 0.50000 0.12905 1.00000
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