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KV3(SO7)2

Alexandria ALEX

Alex-ID: agm008889286 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
KV3(SO7)2
Alex-ID
agm008889286
Elements
4
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
290.57
ų
Cell a
7.9076
Å
Cell b
7.9076
Å
Cell c
7.9076
Å
α angle
52.80
°
β angle
52.80
°
γ angle
52.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KV3(SO7)2
K
1.00 · 5.0%
V
3.00 · 15.0%
S
2.00 · 10.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-2.1946
eV/atom
Corrected total energy
-150.0203
eV
Raw total energy
-133.8153
eV

Electronic Structure

Indirect band gap
1.9571
eV
Direct band gap
1.9970
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D14_0_spg155

Decomposition

KVS2O9 V2O5

Computed at

2025-01-15 07:49:14

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: agm008889286).

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 agm008889286
data_agm008889286
_cell_length_a     7.90755
_cell_length_b     7.90755
_cell_length_c     7.90755
_cell_angle_alpha  52.79725
_cell_angle_beta   52.79725
_cell_angle_gamma  52.79725
_cell_volume       290.56750
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.95572 0.50000 0.04428 1.00000
  V2 V 0.50000 0.04428 0.95572 1.00000
  V3 V 0.04428 0.95572 0.50000 1.00000
  S1 S 0.71333 0.71333 0.71333 1.00000
  S2 S 0.28667 0.28667 0.28667 1.00000
  O1 O 0.64317 0.64317 0.64317 1.00000
  O2 O 0.35683 0.35683 0.35683 1.00000
  O3 O 0.84790 0.50740 0.86498 1.00000
  O4 O 0.50740 0.86498 0.84790 1.00000
  O5 O 0.86498 0.84790 0.50740 1.00000
  O6 O 0.13502 0.49260 0.15210 1.00000
  O7 O 0.49260 0.15210 0.13502 1.00000
  O8 O 0.15210 0.13502 0.49260 1.00000
  O9 O 0.72319 0.73099 0.10334 1.00000
  O10 O 0.73099 0.10334 0.72319 1.00000
  O11 O 0.10334 0.72319 0.73099 1.00000
  O12 O 0.26901 0.27681 0.89666 1.00000
  O13 O 0.27681 0.89666 0.26901 1.00000
  O14 O 0.89666 0.26901 0.27681 1.00000
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