Navigation

HEAS Data Platform · Materials Science Database

K2VO4

Alexandria ALEX

Alex-ID: agm002301293 · Space group: Amm2 (#38)

Basic Information

Formula
K2VO4
Alex-ID
agm002301293
Elements
3
Sites
7
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
131.02
ų
Cell a
3.0804
Å
Cell b
6.6042
Å
Cell c
6.6142
Å
α angle
103.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2VO4
K
2.00 · 28.6%
O
4.00 · 57.1%
V
1.00 · 14.3%

Energy & Stability

Energy above hull
0.3670
eV/atom
Formation energy
-1.8921
eV/atom
Corrected total energy
-44.4002
eV
Raw total energy
-39.9090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
1.4796
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C4_26_spg65

Decomposition

K5V3O10 K4V2O7 KO4

Computed at

2018-12-27 12:00:20

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: agm002301293).

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 agm002301293
data_agm002301293
_cell_length_a     3.08038
_cell_length_b     6.60422
_cell_length_c     6.61416
_cell_angle_alpha  103.16309
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       131.01975
_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
  K1 K 0.50000 0.97807 0.49403 1.00000
  K2 K 0.50000 0.49415 0.97789 1.00000
  O1 O 0.50000 0.16792 0.16771 1.00000
  O2 O 0.00000 0.81603 0.16005 1.00000
  O3 O 0.50000 0.86113 0.86064 1.00000
  O4 O 0.00000 0.15958 0.81595 1.00000
  V1 V 0.00000 0.02307 0.02379 1.00000
Get direct link