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K3VHOF7

Alexandria ALEX

Alex-ID: agm006331005 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K3VHOF7
Alex-ID
agm006331005
Elements
5
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
426.72
ų
Cell a
8.3916
Å
Cell b
8.3916
Å
Cell c
6.7666
Å
α angle
87.97
°
β angle
87.97
°
γ angle
116.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3VHOF7
K
6.00 · 23.1%
V
2.00 · 7.7%
H
2.00 · 7.7%
O
2.00 · 7.7%
F
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-2.8654
eV/atom
Corrected total energy
-135.6351
eV
Raw total energy
-130.8665
eV

Electronic Structure

Indirect band gap
3.1670
eV
Direct band gap
3.1673
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3360
μB

Additional Information

Prototype ID

ABCD3E7_13_spg15

Decomposition

K2VOF5 KHF2

Computed at

2024-11-15 00:29:18.560397

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: agm006331005).

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 agm006331005
data_agm006331005
_cell_length_a     8.39162
_cell_length_b     8.39162
_cell_length_c     6.76660
_cell_angle_alpha  87.96712
_cell_angle_beta   87.96712
_cell_angle_gamma  116.16284
_cell_volume       426.71563
_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 0.34118 0.65882 0.75000 1.00000
  K2 K 0.65882 0.34118 0.25000 1.00000
  K3 K 0.12553 0.33757 0.27847 1.00000
  K4 K 0.66243 0.87447 0.22153 1.00000
  K5 K 0.87447 0.66243 0.72153 1.00000
  K6 K 0.33757 0.12553 0.77847 1.00000
  V1 V 0.83260 0.16740 0.75000 1.00000
  V2 V 0.16740 0.83260 0.25000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  O1 O 0.94760 0.05240 0.75000 1.00000
  O2 O 0.05240 0.94760 0.25000 1.00000
  F1 F 0.69116 0.30884 0.75000 1.00000
  F2 F 0.30884 0.69116 0.25000 1.00000
  F3 F 0.02461 0.39013 0.68495 1.00000
  F4 F 0.60987 0.97539 0.81505 1.00000
  F5 F 0.97539 0.60987 0.31505 1.00000
  F6 F 0.39013 0.02461 0.18495 1.00000
  F7 F 0.85286 0.21460 0.02177 1.00000
  F8 F 0.78540 0.14714 0.47823 1.00000
  F9 F 0.14714 0.78540 0.97823 1.00000
  F10 F 0.21460 0.85286 0.52177 1.00000
  F11 F 0.35741 0.39734 0.97555 1.00000
  F12 F 0.60266 0.64259 0.52445 1.00000
  F13 F 0.64259 0.60266 0.02445 1.00000
  F14 F 0.39734 0.35741 0.47555 1.00000
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