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VIn3O6

Alexandria ALEX

Alex-ID: agm003571019 · Space group: R-3 (#148)

Basic Information

Formula
VIn3O6
Alex-ID
agm003571019
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
259.20
ų
Cell a
6.3778
Å
Cell b
6.3778
Å
Cell c
6.3778
Å
α angle
91.36
°
β angle
91.36
°
γ angle
91.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VIn3O6
V
2.00 · 10.0%
In
6.00 · 30.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-2.0932
eV/atom
Corrected total energy
-136.2171
eV
Raw total energy
-124.4256
eV

Electronic Structure

Indirect band gap
0.4274
eV
Direct band gap
0.7506
eV
DOS at Fermi level
-0.1265
Total magnetisation
4.0001
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

In2O3 V2O3

Computed at

2022-03-31 22:04:54.211815

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: agm003571019).

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 agm003571019
data_agm003571019
_cell_length_a     6.37777
_cell_length_b     6.37777
_cell_length_c     6.37777
_cell_angle_alpha  91.35878
_cell_angle_beta   91.35878
_cell_angle_gamma  91.35878
_cell_volume       259.19897
_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
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  In1 In 0.44020 0.93275 0.74916 1.00000
  In2 In 0.93275 0.74916 0.44020 1.00000
  In3 In 0.25084 0.55980 0.06725 1.00000
  In4 In 0.74916 0.44020 0.93275 1.00000
  In5 In 0.06725 0.25084 0.55980 1.00000
  In6 In 0.55980 0.06725 0.25084 1.00000
  O1 O 0.30431 0.91558 0.07183 1.00000
  O2 O 0.08442 0.92817 0.69569 1.00000
  O3 O 0.59370 0.80568 0.46056 1.00000
  O4 O 0.92817 0.69569 0.08442 1.00000
  O5 O 0.46056 0.59370 0.80568 1.00000
  O6 O 0.19432 0.53944 0.40630 1.00000
  O7 O 0.80568 0.46056 0.59370 1.00000
  O8 O 0.53944 0.40630 0.19432 1.00000
  O9 O 0.07183 0.30431 0.91558 1.00000
  O10 O 0.40630 0.19432 0.53944 1.00000
  O11 O 0.91558 0.07183 0.30431 1.00000
  O12 O 0.69569 0.08442 0.92817 1.00000
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