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KV2CrO7

Alexandria ALEX

Alex-ID: agm005289448 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
KV2CrO7
Alex-ID
agm005289448
Elements
4
Sites
22
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
281.45
ų
Cell a
4.9381
Å
Cell b
6.9797
Å
Cell c
8.3370
Å
α angle
78.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KV2CrO7
K
2.00 · 9.1%
V
4.00 · 18.2%
Cr
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-2.3714
eV/atom
Corrected total energy
-179.5123
eV
Raw total energy
-158.9262
eV

Electronic Structure

Indirect band gap
2.1666
eV
Direct band gap
2.2039
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D7_121_spg13

Decomposition

V4Cr2O13 K3V5O14 Cr2O3

Computed at

2023-05-09 04:52:58.438509

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: agm005289448).

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 agm005289448
data_agm005289448
_cell_length_a     4.93811
_cell_length_b     6.97973
_cell_length_c     8.33697
_cell_angle_alpha  78.37448
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.45322
_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 0.39929 0.75000 0.50000 1.00000
  K2 K 0.60071 0.25000 0.50000 1.00000
  V1 V 0.00243 0.87721 0.82696 1.00000
  V2 V 0.99757 0.12279 0.17304 1.00000
  V3 V 0.99757 0.37721 0.82696 1.00000
  V4 V 0.00243 0.62279 0.17304 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  O1 O 0.32220 0.98063 0.78944 1.00000
  O2 O 0.13108 0.11711 0.35403 1.00000
  O3 O 0.15816 0.88687 0.11424 1.00000
  O4 O 0.13108 0.38289 0.64597 1.00000
  O5 O 0.86892 0.88289 0.64597 1.00000
  O6 O 0.67780 0.48063 0.78944 1.00000
  O7 O 0.84184 0.11313 0.88576 1.00000
  O8 O 0.15816 0.61313 0.88576 1.00000
  O9 O 0.28462 0.25000 0.00000 1.00000
  O10 O 0.71538 0.75000 0.00000 1.00000
  O11 O 0.32220 0.51937 0.21056 1.00000
  O12 O 0.67780 0.01937 0.21056 1.00000
  O13 O 0.86892 0.61711 0.35403 1.00000
  O14 O 0.84184 0.38687 0.11424 1.00000
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