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ScAlV2O6

Alexandria ALEX

Alex-ID: agm004952007 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
ScAlV2O6
Alex-ID
agm004952007
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
105.43
ų
Cell a
5.1606
Å
Cell b
5.1078
Å
Cell c
5.4819
Å
α angle
62.28
°
β angle
62.47
°
γ angle
59.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAlV2O6
Sc
1.00 · 10.0%
Al
1.00 · 10.0%
V
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-3.0546
eV/atom
Corrected total energy
-88.6096
eV
Raw total energy
-81.0318
eV

Electronic Structure

Indirect band gap
1.5906
eV
Direct band gap
1.5970
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Sc3VO6 V2O3 Al2O3

Computed at

2022-07-29 06:38:11.897053

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: agm004952007).

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 agm004952007
data_agm004952007
_cell_length_a     5.16056
_cell_length_b     5.10781
_cell_length_c     5.48187
_cell_angle_alpha  62.28488
_cell_angle_beta   62.46777
_cell_angle_gamma  59.69166
_cell_volume       105.42747
_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 0.31027 0.30950 0.07288 1.00000
  Al1 Al 0.81577 0.81340 0.55110 1.00000
  V1 V 0.51086 0.51922 0.45518 1.00000
  V2 V 0.01689 0.02220 0.93940 1.00000
  O1 O 0.62428 0.21038 0.26163 1.00000
  O2 O 0.20896 0.90646 0.25959 1.00000
  O3 O 0.91247 0.62877 0.25646 1.00000
  O4 O 0.44140 0.72303 0.73598 1.00000
  O5 O 0.72882 0.09463 0.73966 1.00000
  O6 O 0.09187 0.43402 0.74333 1.00000
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