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ScIn(GaO3)2

Alexandria ALEX

Alex-ID: agm062803979 · Space group: C2/c (#15)

Basic Information

Formula
ScIn(GaO3)2
Alex-ID
agm062803979
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
249.38
ų
Cell a
6.8183
Å
Cell b
6.8183
Å
Cell c
5.4698
Å
α angle
82.29
°
β angle
97.71
°
γ angle
93.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScIn(GaO3)2
Sc
2.00 · 10.0%
In
2.00 · 10.0%
Ga
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-2.6215
eV/atom
Corrected total energy
-142.2488
eV
Raw total energy
-133.8213
eV

Electronic Structure

Indirect band gap
2.2717
eV
Direct band gap
2.3718
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

InGaO3 ScGaO3

Computed at

2024-12-11 17:47:54

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: agm062803979).

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 agm062803979
data_agm062803979
_cell_length_a     6.81830
_cell_length_b     6.81830
_cell_length_c     5.46975
_cell_angle_alpha  82.29115
_cell_angle_beta   97.70885
_cell_angle_gamma  93.92675
_cell_volume       249.37874
_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 0.09620 0.09620 0.25000 1.00000
  Sc2 Sc 0.90380 0.90380 0.75000 1.00000
  In1 In 0.71570 0.71570 0.25000 1.00000
  In2 In 0.28430 0.28430 0.75000 1.00000
  Ga1 Ga 0.60432 0.21086 0.29849 1.00000
  Ga2 Ga 0.21086 0.60432 0.20151 1.00000
  Ga3 Ga 0.39568 0.78914 0.70151 1.00000
  Ga4 Ga 0.78914 0.39568 0.79849 1.00000
  O1 O 0.80030 0.02300 0.37693 1.00000
  O2 O 0.02300 0.80030 0.12307 1.00000
  O3 O 0.19970 0.97700 0.62307 1.00000
  O4 O 0.97700 0.19970 0.87693 1.00000
  O5 O 0.36839 0.13629 0.12054 1.00000
  O6 O 0.13629 0.36839 0.37946 1.00000
  O7 O 0.63161 0.86371 0.87946 1.00000
  O8 O 0.86371 0.63161 0.62054 1.00000
  O9 O 0.56829 0.28898 0.60649 1.00000
  O10 O 0.28898 0.56829 0.89351 1.00000
  O11 O 0.43171 0.71102 0.39351 1.00000
  O12 O 0.71102 0.43171 0.10649 1.00000
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