Navigation

HEAS Data Platform · Materials Science Database

K2CaV2O7

Alexandria ALEX

Alex-ID: agm030303072 · Space group: P1 (#1)

Basic Information

Formula
K2CaV2O7
Alex-ID
agm030303072
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
215.16
ų
Cell a
5.9642
Å
Cell b
6.0235
Å
Cell c
7.1717
Å
α angle
74.33
°
β angle
75.01
°
γ angle
61.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CaV2O7
K
2.00 · 16.7%
Ca
1.00 · 8.3%
V
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-2.6431
eV/atom
Corrected total energy
-88.8680
eV
Raw total energy
-80.5880
eV

Electronic Structure

Indirect band gap
3.4059
eV
Direct band gap
3.4705
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2D7_470_spg5

Decomposition

K2CaV2O7

Computed at

2024-10-25 18:18:08.513419

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: agm030303072).

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 agm030303072
data_agm030303072
_cell_length_a     5.96423
_cell_length_b     6.02351
_cell_length_c     7.17167
_cell_angle_alpha  74.33375
_cell_angle_beta   75.00588
_cell_angle_gamma  61.36173
_cell_volume       215.16301
_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 0.69610 0.72574 0.73197 1.00000
  K2 K 0.30407 0.27806 0.26394 1.00000
  Ca1 Ca 0.00089 0.99939 0.00019 1.00000
  V1 V 0.63902 0.61042 0.25864 1.00000
  V2 V 0.36022 0.38999 0.74183 1.00000
  O1 O 0.85832 0.33992 0.16281 1.00000
  O2 O 0.21494 0.21045 0.72277 1.00000
  O3 O 0.60958 0.20872 0.87552 1.00000
  O4 O 0.13851 0.65099 0.84805 1.00000
  O5 O 0.78920 0.78589 0.27668 1.00000
  O6 O 0.39736 0.79121 0.11774 1.00000
  O7 O 0.49181 0.50917 0.50021 1.00000
Get direct link