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Sc2AlGa3

Alexandria ALEX

Alex-ID: agm012079639 · Space group: Cm (#8)

Basic Information

Formula
Sc2AlGa3
Alex-ID
agm012079639
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
108.72
ų
Cell a
5.5140
Å
Cell b
5.5140
Å
Cell c
6.5432
Å
α angle
54.29
°
β angle
125.71
°
γ angle
135.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2AlGa3
Sc
2.00 · 33.3%
Al
1.00 · 16.7%
Ga
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.5436
eV/atom
Corrected total energy
-28.7580
eV
Raw total energy
-28.7580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0518
eV
DOS at Fermi level
3.0054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1900_spg8

Decomposition

Sc2Al5Ga ScAlGa2 Sc3Ga5

Computed at

2025-04-15 04:00:46

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: agm012079639).

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 agm012079639
data_agm012079639
_cell_length_a     5.51404
_cell_length_b     5.51404
_cell_length_c     6.54318
_cell_angle_alpha  54.29023
_cell_angle_beta   125.70977
_cell_angle_gamma  135.19649
_cell_volume       108.72055
_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
  Sc1 Sc 0.54841 0.45159 0.79907 1.00000
  Sc2 Sc 0.45067 0.54933 0.19765 1.00000
  Al1 Al 0.16250 0.83750 0.61545 1.00000
  Ga1 Ga 0.84166 0.15834 0.38618 1.00000
  Ga2 Ga 0.83907 0.16093 0.80473 1.00000
  Ga3 Ga 0.16126 0.83874 0.19692 1.00000
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