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CaV2O4

Alexandria ALEX

Alex-ID: agm005276006 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
CaV2O4
Alex-ID
agm005276006
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
311.64
ų
Cell a
3.0958
Å
Cell b
9.3042
Å
Cell c
10.8193
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaV2O4
Ca
4.00 · 14.3%
V
8.00 · 28.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7840
eV/atom
Corrected total energy
-238.2405
eV
Raw total energy
-213.5479
eV

Electronic Structure

Indirect band gap
1.4510
eV
Direct band gap
1.5038
eV
DOS at Fermi level
-0.0001
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB2C4_7_spg62

Decomposition

CaV2O4

Computed at

2022-12-13 01:36:02.403924

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: agm005276006).

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 agm005276006
data_agm005276006
_cell_length_a     3.09582
_cell_length_b     9.30422
_cell_length_c     10.81931
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.64131
_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 0.25477 0.15137 1.00000
  Ca2 Ca 0.75000 0.74523 0.84863 1.00000
  Ca3 Ca 0.25000 0.75477 0.34863 1.00000
  Ca4 Ca 0.75000 0.24523 0.65137 1.00000
  V1 V 0.25000 0.43247 0.38706 1.00000
  V2 V 0.75000 0.56753 0.61294 1.00000
  V3 V 0.25000 0.93247 0.11294 1.00000
  V4 V 0.75000 0.06753 0.88706 1.00000
  V5 V 0.25000 0.41943 0.89400 1.00000
  V6 V 0.75000 0.58057 0.10600 1.00000
  V7 V 0.25000 0.91943 0.60600 1.00000
  V8 V 0.75000 0.08057 0.39400 1.00000
  O1 O 0.25000 0.20892 0.83464 1.00000
  O2 O 0.75000 0.79108 0.16536 1.00000
  O3 O 0.25000 0.70892 0.66536 1.00000
  O4 O 0.75000 0.29108 0.33464 1.00000
  O5 O 0.25000 0.11760 0.52437 1.00000
  O6 O 0.75000 0.88240 0.47563 1.00000
  O7 O 0.25000 0.61760 0.97563 1.00000
  O8 O 0.75000 0.38240 0.02437 1.00000
  O9 O 0.25000 0.02384 0.28182 1.00000
  O10 O 0.75000 0.97616 0.71818 1.00000
  O11 O 0.25000 0.52384 0.21818 1.00000
  O12 O 0.75000 0.47616 0.78182 1.00000
  O13 O 0.25000 0.41986 0.57288 1.00000
  O14 O 0.75000 0.58014 0.42712 1.00000
  O15 O 0.25000 0.91986 0.92712 1.00000
  O16 O 0.75000 0.08014 0.07288 1.00000
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