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HEAS Data Platform · Materials Science Database

K5V2O6

Alexandria ALEX

Alex-ID: agm005672945 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K5V2O6
Alex-ID
agm005672945
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
516.99
ų
Cell a
6.3912
Å
Cell b
6.3912
Å
Cell c
14.1017
Å
α angle
82.19
°
β angle
82.19
°
γ angle
65.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5V2O6
K
10.00 · 38.5%
V
4.00 · 15.4%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-2.0331
eV/atom
Corrected total energy
-159.8551
eV
Raw total energy
-144.6996
eV

Electronic Structure

Indirect band gap
0.6720
eV
Direct band gap
0.6736
eV
DOS at Fermi level
-0.3451
Total magnetisation
2.0098
μB

Additional Information

Prototype ID

A2B5C6_3_spg15

Decomposition

K3VO4 K V

Computed at

2023-06-20 09:51:13.511724

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: agm005672945).

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 agm005672945
data_agm005672945
_cell_length_a     6.39122
_cell_length_b     6.39122
_cell_length_c     14.10171
_cell_angle_alpha  82.18996
_cell_angle_beta   82.18996
_cell_angle_gamma  65.43067
_cell_volume       516.99011
_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 0.66622 0.21450 0.99431 1.00000
  K2 K 0.78550 0.33378 0.50569 1.00000
  K3 K 0.33378 0.78550 0.00569 1.00000
  K4 K 0.21450 0.66622 0.49431 1.00000
  K5 K 0.77328 0.91943 0.71035 1.00000
  K6 K 0.08057 0.22672 0.78965 1.00000
  K7 K 0.22672 0.08057 0.28965 1.00000
  K8 K 0.91943 0.77328 0.21035 1.00000
  K9 K 0.38627 0.61373 0.75000 1.00000
  K10 K 0.61373 0.38627 0.25000 1.00000
  V1 V 0.35360 0.09356 0.57434 1.00000
  V2 V 0.90644 0.64640 0.92566 1.00000
  V3 V 0.64640 0.90644 0.42566 1.00000
  V4 V 0.09356 0.35360 0.07434 1.00000
  O1 O 0.11390 0.02339 0.62358 1.00000
  O2 O 0.97661 0.88610 0.87642 1.00000
  O3 O 0.88610 0.97661 0.37642 1.00000
  O4 O 0.02339 0.11390 0.12358 1.00000
  O5 O 0.39324 0.29222 0.64328 1.00000
  O6 O 0.70778 0.60676 0.85672 1.00000
  O7 O 0.60676 0.70778 0.35672 1.00000
  O8 O 0.29222 0.39324 0.14328 1.00000
  O9 O 0.61905 0.79901 0.56011 1.00000
  O10 O 0.20099 0.38095 0.93989 1.00000
  O11 O 0.38095 0.20099 0.43989 1.00000
  O12 O 0.79901 0.61905 0.06011 1.00000
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