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KV3O7

Alexandria ALEX

Alex-ID: agm005290084 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
KV3O7
Alex-ID
agm005290084
Elements
3
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.80
ų
Cell a
8.4569
Å
Cell b
8.4569
Å
Cell c
12.3526
Å
α angle
52.74
°
β angle
52.74
°
γ angle
25.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KV3O7
K
2.00 · 9.1%
V
6.00 · 27.3%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-2.4394
eV/atom
Corrected total energy
-179.9969
eV
Raw total energy
-160.0729
eV

Electronic Structure

Indirect band gap
1.4562
eV
Direct band gap
1.4867
eV
DOS at Fermi level
-0.0002
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C7_415_spg12

Decomposition

K2V3O8 VO2

Computed at

2023-05-09 06:02:01.985669

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: agm005290084).

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 agm005290084
data_agm005290084
_cell_length_a     8.45688
_cell_length_b     8.45688
_cell_length_c     12.35262
_cell_angle_alpha  52.73527
_cell_angle_beta   52.73527
_cell_angle_gamma  25.94028
_cell_volume       302.79537
_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 0.17181 0.17181 0.41712 1.00000
  K2 K 0.82819 0.82819 0.58288 1.00000
  V1 V 0.20897 0.20897 0.94665 1.00000
  V2 V 0.79103 0.79103 0.05335 1.00000
  V3 V 0.44627 0.44627 0.76711 1.00000
  V4 V 0.55373 0.55373 0.23289 1.00000
  V5 V 0.06000 0.06000 0.82507 1.00000
  V6 V 0.94000 0.94000 0.17493 1.00000
  O1 O 0.52779 0.52779 0.83669 1.00000
  O2 O 0.47221 0.47221 0.16331 1.00000
  O3 O 0.69942 0.69942 0.99686 1.00000
  O4 O 0.30058 0.30058 0.00314 1.00000
  O5 O 0.31777 0.31777 0.77484 1.00000
  O6 O 0.68223 0.68223 0.22516 1.00000
  O7 O 0.06652 0.06652 0.17279 1.00000
  O8 O 0.93348 0.93348 0.82721 1.00000
  O9 O 0.53496 0.53496 0.59654 1.00000
  O10 O 0.46504 0.46504 0.40346 1.00000
  O11 O 0.10265 0.10265 0.92479 1.00000
  O12 O 0.89735 0.89735 0.07521 1.00000
  O13 O 0.16832 0.16832 0.66398 1.00000
  O14 O 0.83168 0.83168 0.33602 1.00000
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