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Sc3GaO

Alexandria ALEX

Alex-ID: agm003131237 · Space group: Pmmm (#47)

Basic Information

Formula
Sc3GaO
Alex-ID
agm003131237
Elements
3
Sites
10
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
171.01
ų
Cell a
6.9396
Å
Cell b
5.3823
Å
Cell c
5.3822
Å
α angle
104.15
°
β angle
107.16
°
γ angle
107.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3GaO
Sc
6.00 · 60.0%
Ga
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0882
eV/atom
Formation energy
-1.5772
eV/atom
Corrected total energy
-69.7360
eV
Raw total energy
-68.3314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
4.9469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_993_spg47

Decomposition

Sc3GaO

Computed at

2016-03-11 02:08:21

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: agm003131237).

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 agm003131237
data_agm003131237
_cell_length_a     6.93965
_cell_length_b     5.38234
_cell_length_c     5.38222
_cell_angle_alpha  104.15434
_cell_angle_beta   107.15782
_cell_angle_gamma  107.15913
_cell_volume       171.00532
_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 0.74846 0.60788 0.28571 1.00000
  Sc2 Sc 0.00059 0.73478 0.91264 1.00000
  Sc3 Sc 0.49631 0.48095 0.65881 1.00000
  Sc4 Sc 0.49640 0.98098 0.15887 1.00000
  Sc5 Sc 0.74846 0.10787 0.78570 1.00000
  Sc6 Sc 0.00051 0.23476 0.41257 1.00000
  Ga1 Ga 0.24856 0.35806 0.03598 1.00000
  Ga2 Ga 0.24840 0.85802 0.53585 1.00000
  O1 O 0.74845 0.85781 0.03563 1.00000
  O2 O 0.74847 0.35795 0.53578 1.00000
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