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HEAS Data Platform · Materials Science Database

CaV2O6

Alexandria ALEX

Alex-ID: agm005678214 · Space group: C2/c (#15)

Basic Information

Formula
CaV2O6
Alex-ID
agm005678214
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
303.97
ų
Cell a
6.0387
Å
Cell b
7.3282
Å
Cell c
7.3282
Å
α angle
86.10
°
β angle
75.50
°
γ angle
75.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaV2O6
Ca
2.00 · 11.1%
V
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-2.6973
eV/atom
Corrected total energy
-148.5284
eV
Raw total energy
-133.3729
eV

Electronic Structure

Indirect band gap
3.1677
eV
Direct band gap
3.1995
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C6_965_spg15

Decomposition

CaV2O6

Computed at

2023-07-09 01:05:52.040668

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: agm005678214).

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 agm005678214
data_agm005678214
_cell_length_a     6.03874
_cell_length_b     7.32824
_cell_length_c     7.32824
_cell_angle_alpha  86.10444
_cell_angle_beta   75.50238
_cell_angle_gamma  75.50239
_cell_volume       303.97022
_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
  Ca1 Ca 0.25000 0.10572 0.89428 1.00000
  Ca2 Ca 0.75000 0.89428 0.10572 1.00000
  V1 V 0.25889 0.62103 0.77859 1.00000
  V2 V 0.24111 0.22141 0.37897 1.00000
  V3 V 0.74111 0.37897 0.22141 1.00000
  V4 V 0.75889 0.77859 0.62103 1.00000
  O1 O 0.54542 0.63973 0.63873 1.00000
  O2 O 0.95458 0.36127 0.36027 1.00000
  O3 O 0.45458 0.36027 0.36127 1.00000
  O4 O 0.04542 0.63873 0.63973 1.00000
  O5 O 0.78417 0.89082 0.41349 1.00000
  O6 O 0.71583 0.58651 0.10918 1.00000
  O7 O 0.21583 0.10918 0.58651 1.00000
  O8 O 0.28417 0.41349 0.89082 1.00000
  O9 O 0.14939 0.80322 0.93502 1.00000
  O10 O 0.35061 0.06498 0.19678 1.00000
  O11 O 0.85061 0.19678 0.06498 1.00000
  O12 O 0.64939 0.93502 0.80322 1.00000
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