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ScV(GaO3)2

Alexandria ALEX

Alex-ID: agm065097463 · Space group: C2/c (#15)

Basic Information

Formula
ScV(GaO3)2
Alex-ID
agm065097463
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
234.62
ų
Cell a
6.6575
Å
Cell b
6.6575
Å
Cell c
5.3929
Å
α angle
82.98
°
β angle
97.02
°
γ angle
95.60
°

Composition

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

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7703
eV/atom
Corrected total energy
-157.9225
eV
Raw total energy
-146.1310
eV

Electronic Structure

Indirect band gap
2.1194
eV
Direct band gap
2.1324
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

ScV(GaO3)2

Computed at

2024-12-11 17:47:55

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: agm065097463).

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 agm065097463
data_agm065097463
_cell_length_a     6.65746
_cell_length_b     6.65746
_cell_length_c     5.39288
_cell_angle_alpha  82.97968
_cell_angle_beta   97.02032
_cell_angle_gamma  95.60266
_cell_volume       234.62034
_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 0.72242 0.72242 0.75000 1.00000
  Sc2 Sc 0.27758 0.27758 0.25000 1.00000
  V1 V 0.09334 0.09334 0.75000 1.00000
  V2 V 0.90666 0.90666 0.25000 1.00000
  Ga1 Ga 0.39627 0.79251 0.19834 1.00000
  Ga2 Ga 0.79251 0.39627 0.30166 1.00000
  Ga3 Ga 0.60373 0.20749 0.80166 1.00000
  Ga4 Ga 0.20749 0.60373 0.69834 1.00000
  O1 O 0.19516 0.97765 0.12404 1.00000
  O2 O 0.97765 0.19516 0.37596 1.00000
  O3 O 0.80484 0.02235 0.87596 1.00000
  O4 O 0.02235 0.80484 0.62404 1.00000
  O5 O 0.63933 0.86352 0.38373 1.00000
  O6 O 0.86352 0.63933 0.11627 1.00000
  O7 O 0.36067 0.13648 0.61627 1.00000
  O8 O 0.13648 0.36067 0.88373 1.00000
  O9 O 0.28494 0.56100 0.38675 1.00000
  O10 O 0.56100 0.28494 0.11325 1.00000
  O11 O 0.71506 0.43900 0.61325 1.00000
  O12 O 0.43900 0.71506 0.88675 1.00000
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