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HEAS Data Platform · Materials Science Database

K3VH6O7

Alexandria ALEX

Alex-ID: agm006728005 · Space group: R3 (#146)

Basic Information

Formula
K3VH6O7
Alex-ID
agm006728005
Elements
4
Sites
17
Space group
R3 (#146)
Crystal system
trigonal
Volume
214.65
ų
Cell a
6.0922
Å
Cell b
6.0922
Å
Cell c
6.0922
Å
α angle
99.90
°
β angle
99.90
°
γ angle
99.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3VH6O7
K
3.00 · 17.6%
V
1.00 · 5.9%
H
6.00 · 35.3%
O
7.00 · 41.2%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.8171
eV/atom
Corrected total energy
-97.4612
eV
Raw total energy
-90.8632
eV

Electronic Structure

Indirect band gap
4.0511
eV
Direct band gap
4.0722
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1790
μB

Additional Information

Prototype ID

AB3C6D7_4_spg146

Decomposition

KH3O2 K4V2O7 H2O

Computed at

2024-08-26 06:51:29.037086

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: agm006728005).

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 agm006728005
data_agm006728005
_cell_length_a     6.09218
_cell_length_b     6.09218
_cell_length_c     6.09218
_cell_angle_alpha  99.89913
_cell_angle_beta   99.89913
_cell_angle_gamma  99.89913
_cell_volume       214.64572
_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 0.59275 0.82594 0.37691 1.00000
  K2 K 0.82594 0.37691 0.59275 1.00000
  K3 K 0.37691 0.59275 0.82594 1.00000
  V1 V 0.01917 0.01917 0.01917 1.00000
  H1 H 0.48825 0.24009 0.09867 1.00000
  H2 H 0.24009 0.09867 0.48825 1.00000
  H3 H 0.09867 0.48825 0.24009 1.00000
  H4 H 0.74181 0.35254 0.08831 1.00000
  H5 H 0.35254 0.08831 0.74181 1.00000
  H6 H 0.08831 0.74181 0.35254 1.00000
  O1 O 0.81598 0.81598 0.81598 1.00000
  O2 O 0.29625 0.99559 0.98675 1.00000
  O3 O 0.99559 0.98675 0.29625 1.00000
  O4 O 0.98675 0.29625 0.99559 1.00000
  O5 O 0.60722 0.38614 0.15272 1.00000
  O6 O 0.38614 0.15272 0.60722 1.00000
  O7 O 0.15272 0.60722 0.38614 1.00000
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