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KVO4

Alexandria ALEX

Alex-ID: agm005253685 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
KVO4
Alex-ID
agm005253685
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
368.94
ų
Cell a
3.6695
Å
Cell b
6.7238
Å
Cell c
14.9530
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KVO4
K
4.00 · 16.7%
V
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.3604
eV/atom
Formation energy
-1.7532
eV/atom
Corrected total energy
-162.2907
eV
Raw total energy
-144.3261
eV

Electronic Structure

Indirect band gap
0.5125
eV
Direct band gap
0.5773
eV
DOS at Fermi level
-0.1963
Total magnetisation
8.0925
μB

Additional Information

Prototype ID

ABC4_4003_spg62

Decomposition

K3V5O14 KVO3 KO12

Computed at

2023-05-10 02:24:37.226233

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: agm005253685).

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 agm005253685
data_agm005253685
_cell_length_a     3.66949
_cell_length_b     6.72385
_cell_length_c     14.95299
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       368.93702
_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 0.25000 0.93444 0.68090 1.00000
  K2 K 0.25000 0.43444 0.81910 1.00000
  K3 K 0.75000 0.06556 0.31910 1.00000
  K4 K 0.75000 0.56556 0.18090 1.00000
  V1 V 0.25000 0.04690 0.08442 1.00000
  V2 V 0.25000 0.54690 0.41558 1.00000
  V3 V 0.75000 0.95310 0.91558 1.00000
  V4 V 0.75000 0.45310 0.58442 1.00000
  O1 O 0.25000 0.89039 0.17180 1.00000
  O2 O 0.25000 0.39039 0.32820 1.00000
  O3 O 0.75000 0.10961 0.82820 1.00000
  O4 O 0.75000 0.60961 0.67180 1.00000
  O5 O 0.25000 0.27764 0.13020 1.00000
  O6 O 0.25000 0.77764 0.36980 1.00000
  O7 O 0.75000 0.72236 0.86980 1.00000
  O8 O 0.75000 0.22236 0.63020 1.00000
  O9 O 0.25000 0.97817 0.95180 1.00000
  O10 O 0.25000 0.47817 0.54820 1.00000
  O11 O 0.75000 0.02183 0.04820 1.00000
  O12 O 0.75000 0.52183 0.45180 1.00000
  O13 O 0.25000 0.04379 0.46294 1.00000
  O14 O 0.25000 0.54379 0.03706 1.00000
  O15 O 0.75000 0.95621 0.53706 1.00000
  O16 O 0.75000 0.45621 0.96294 1.00000
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