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K5V(O2F)2

Alexandria ALEX

Alex-ID: agm004680293 · Space group: Amm2 (#38)

Basic Information

Formula
K5V(O2F)2
Alex-ID
agm004680293
Elements
4
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
239.97
ų
Cell a
6.2810
Å
Cell b
5.9108
Å
Cell c
7.6298
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5V(O2F)2
K
5.00 · 41.7%
V
1.00 · 8.3%
O
4.00 · 33.3%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-2.4980
eV/atom
Corrected total energy
-67.2793
eV
Raw total energy
-62.7881
eV

Electronic Structure

Indirect band gap
3.8776
eV
Direct band gap
3.8906
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1836
μB

Additional Information

Prototype ID

AB2C4D5_22_spg38

Decomposition

K3VO4 KF

Computed at

2022-06-22 22:23:30.909162

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: agm004680293).

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 agm004680293
data_agm004680293
_cell_length_a     6.28097
_cell_length_b     5.91079
_cell_length_c     7.62982
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.09429
_cell_volume       239.97117
_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 0.08768 0.37265 0.23740 1.00000
  K2 K 0.41238 1.00000 0.50000 1.00000
  K3 K 0.08768 0.37265 0.76260 1.00000
  K4 K 0.71504 0.62735 0.76260 1.00000
  K5 K 0.71504 0.62735 0.23740 1.00000
  V1 V 0.41144 0.00000 0.00000 1.00000
  O1 O 0.57652 1.00000 0.18573 1.00000
  O2 O 0.57652 1.00000 0.81427 1.00000
  O3 O 0.38777 0.28247 0.00000 1.00000
  O4 O 0.10531 0.71753 0.00000 1.00000
  F1 F 0.95628 0.58228 0.50000 1.00000
  F2 F 0.37399 0.41772 0.50000 1.00000
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