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CaV2O8

Alexandria ALEX

Alex-ID: agm005247462 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CaV2O8
Alex-ID
agm005247462
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
333.62
ų
Cell a
6.2232
Å
Cell b
7.3417
Å
Cell c
8.7298
Å
α angle
105.33
°
β angle
103.21
°
γ angle
111.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaV2O8
Ca
2.00 · 9.1%
V
4.00 · 18.2%
O
16.00 · 72.7%

Energy & Stability

Energy above hull
0.2663
eV/atom
Formation energy
-2.0162
eV/atom
Corrected total energy
-164.1671
eV
Raw total energy
-146.2025
eV

Electronic Structure

Indirect band gap
0.5954
eV
Direct band gap
0.6065
eV
DOS at Fermi level
-0.2222
Total magnetisation
3.9445
μB

Additional Information

Prototype ID

AB2C8_4055_spg2

Decomposition

CaV2O6 CaO10 V2O5

Computed at

2024-10-09 20:21:02

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: agm005247462).

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 agm005247462
data_agm005247462
_cell_length_a     6.22319
_cell_length_b     7.34174
_cell_length_c     8.72979
_cell_angle_alpha  105.32940
_cell_angle_beta   103.20814
_cell_angle_gamma  111.47706
_cell_volume       333.61618
_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 0.34954 0.70350 0.90653 1.00000
  Ca2 Ca 0.65046 0.29650 0.09347 1.00000
  V1 V 0.62730 0.96606 0.66319 1.00000
  V2 V 0.37270 0.03394 0.33681 1.00000
  V3 V 0.62999 0.46264 0.65924 1.00000
  V4 V 0.37001 0.53736 0.34076 1.00000
  O1 O 0.56278 0.17629 0.59537 1.00000
  O2 O 0.43722 0.82371 0.40463 1.00000
  O3 O 0.52552 0.66329 0.60182 1.00000
  O4 O 0.47448 0.33671 0.39818 1.00000
  O5 O 0.27136 0.40391 0.66388 1.00000
  O6 O 0.72864 0.59609 0.33612 1.00000
  O7 O 0.93529 0.59606 0.71812 1.00000
  O8 O 0.06471 0.40394 0.28188 1.00000
  O9 O 0.92553 0.05918 0.72035 1.00000
  O10 O 0.07447 0.94082 0.27965 1.00000
  O11 O 0.55041 0.00054 0.84502 1.00000
  O12 O 0.44959 0.99946 0.15498 1.00000
  O13 O 0.59781 0.51218 0.86398 1.00000
  O14 O 0.40219 0.48782 0.13602 1.00000
  O15 O 0.01496 0.41743 0.97486 1.00000
  O16 O 0.98504 0.58257 0.02514 1.00000
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