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KV3H6(SO7)2

Alexandria ALEX

Alex-ID: agm006299073 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
KV3H6(SO7)2
Alex-ID
agm006299073
Elements
5
Sites
26
Space group
R-3m (#166)
Crystal system
trigonal
Volume
281.32
ų
Cell a
7.3209
Å
Cell b
7.3209
Å
Cell c
7.3209
Å
α angle
60.62
°
β angle
60.62
°
γ angle
60.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KV3H6(SO7)2
K
1.00 · 3.8%
V
3.00 · 11.5%
H
6.00 · 23.1%
S
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0481
eV/atom
Corrected total energy
-178.8175
eV
Raw total energy
-162.6125
eV

Electronic Structure

Indirect band gap
2.0225
eV
Direct band gap
2.0225
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C3D6E14_2_spg166

Decomposition

KV3H6(SO7)2

Computed at

2024-12-10 22:42:12

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: agm006299073).

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 agm006299073
data_agm006299073
_cell_length_a     7.32094
_cell_length_b     7.32094
_cell_length_c     7.32094
_cell_angle_alpha  60.61831
_cell_angle_beta   60.61831
_cell_angle_gamma  60.61831
_cell_volume       281.32481
_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 0.50000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  V3 V 0.00000 0.00000 0.50000 1.00000
  H1 H 0.29991 0.29991 0.71693 1.00000
  H2 H 0.71693 0.29991 0.29991 1.00000
  H3 H 0.29991 0.71693 0.29991 1.00000
  H4 H 0.70009 0.70009 0.28307 1.00000
  H5 H 0.28307 0.70009 0.70009 1.00000
  H6 H 0.70009 0.28307 0.70009 1.00000
  S1 S 0.69446 0.69446 0.69446 1.00000
  S2 S 0.30554 0.30554 0.30554 1.00000
  O1 O 0.61188 0.61188 0.61188 1.00000
  O2 O 0.38812 0.38812 0.38812 1.00000
  O3 O 0.50218 0.83283 0.83283 1.00000
  O4 O 0.83283 0.50218 0.83283 1.00000
  O5 O 0.83283 0.83283 0.50218 1.00000
  O6 O 0.49782 0.16717 0.16717 1.00000
  O7 O 0.16717 0.49782 0.16717 1.00000
  O8 O 0.16717 0.16717 0.49782 1.00000
  O9 O 0.73660 0.73660 0.12301 1.00000
  O10 O 0.12301 0.73660 0.73660 1.00000
  O11 O 0.73660 0.12301 0.73660 1.00000
  O12 O 0.26340 0.26340 0.87699 1.00000
  O13 O 0.87699 0.26340 0.26340 1.00000
  O14 O 0.26340 0.87699 0.26340 1.00000
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