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K3VF6

Alexandria ALEX

Alex-ID: agm005962771 · Space group: P2_1/c (#14)

Basic Information

Formula
K3VF6
Alex-ID
agm005962771
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
348.49
ų
Cell a
6.1941
Å
Cell b
6.3861
Å
Cell c
8.8100
Å
α angle
90.00
°
β angle
90.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3VF6
K
6.00 · 30.0%
V
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1823
eV/atom
Corrected total energy
-105.5423
eV
Raw total energy
-102.1783
eV

Electronic Structure

Indirect band gap
2.4464
eV
Direct band gap
2.4464
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C6_77_spg128

Decomposition

K3VF6

Computed at

2023-09-15 03:22:31

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: agm005962771).

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 agm005962771
data_agm005962771
_cell_length_a     6.19406
_cell_length_b     6.38611
_cell_length_c     8.81001
_cell_angle_alpha  90.00000
_cell_angle_beta   90.19078
_cell_angle_gamma  90.00000
_cell_volume       348.48621
_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 0.51440 0.95049 0.75052 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.48560 0.04951 0.24948 1.00000
  K4 K 0.01440 0.54951 0.25052 1.00000
  K5 K 0.00000 0.00000 0.50000 1.00000
  K6 K 0.98560 0.45049 0.74948 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  F1 F 0.74038 0.17382 0.95635 1.00000
  F2 F 0.66504 0.24476 0.55885 1.00000
  F3 F 0.59694 0.45955 0.28747 1.00000
  F4 F 0.40306 0.54045 0.71253 1.00000
  F5 F 0.33496 0.75524 0.44115 1.00000
  F6 F 0.25962 0.82618 0.04365 1.00000
  F7 F 0.24038 0.32618 0.45635 1.00000
  F8 F 0.16504 0.25524 0.05885 1.00000
  F9 F 0.09694 0.04045 0.78747 1.00000
  F10 F 0.90306 0.95955 0.21253 1.00000
  F11 F 0.83496 0.74476 0.94115 1.00000
  F12 F 0.75962 0.67382 0.54365 1.00000
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