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Al2V2O7

Alexandria ALEX

Alex-ID: agm005570652 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Al2V2O7
Alex-ID
agm005570652
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
262.36
ų
Cell a
5.2278
Å
Cell b
5.2278
Å
Cell c
10.2418
Å
α angle
100.38
°
β angle
100.38
°
γ angle
101.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2V2O7
Al
4.00 · 18.2%
V
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0714
eV/atom
Formation energy
-2.8280
eV/atom
Corrected total energy
-183.0873
eV
Raw total energy
-166.5272
eV

Electronic Structure

Indirect band gap
1.3704
eV
Direct band gap
1.4328
eV
DOS at Fermi level
-0.0002
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

A2B2C7_221_spg15

Decomposition

VO2 Al2O3

Computed at

2023-06-04 21:35:11.044098

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: agm005570652).

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 agm005570652
data_agm005570652
_cell_length_a     5.22781
_cell_length_b     5.22781
_cell_length_c     10.24179
_cell_angle_alpha  100.38299
_cell_angle_beta   100.38299
_cell_angle_gamma  101.97400
_cell_volume       262.35526
_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
  Al1 Al 0.38281 0.72495 0.48703 1.00000
  Al2 Al 0.27505 0.61719 0.01297 1.00000
  Al3 Al 0.72495 0.38281 0.98703 1.00000
  Al4 Al 0.61719 0.27505 0.51297 1.00000
  V1 V 0.26268 0.21076 0.19746 1.00000
  V2 V 0.21076 0.26268 0.69746 1.00000
  V3 V 0.78924 0.73732 0.30254 1.00000
  V4 V 0.73732 0.78924 0.80254 1.00000
  O1 O 0.04195 0.62835 0.39577 1.00000
  O2 O 0.06150 0.38931 0.09022 1.00000
  O3 O 0.48206 0.42396 0.37383 1.00000
  O4 O 0.98788 0.01212 0.25000 1.00000
  O5 O 0.62835 0.04195 0.89577 1.00000
  O6 O 0.38931 0.06150 0.59022 1.00000
  O7 O 0.42396 0.48206 0.87383 1.00000
  O8 O 0.57604 0.51794 0.12617 1.00000
  O9 O 0.61069 0.93850 0.40978 1.00000
  O10 O 0.37165 0.95805 0.10423 1.00000
  O11 O 0.01212 0.98788 0.75000 1.00000
  O12 O 0.51794 0.57604 0.62617 1.00000
  O13 O 0.93850 0.61069 0.90978 1.00000
  O14 O 0.95805 0.37165 0.60423 1.00000
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