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HEAS Data Platform · Materials Science Database

K3V2F7

Alexandria ALEX

Alex-ID: agm005599366 · Space group: Cmmm (#65)

Basic Information

Formula
K3V2F7
Alex-ID
agm005599366
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
194.84
ų
Cell a
4.1533
Å
Cell b
4.2317
Å
Cell c
11.2864
Å
α angle
100.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3V2F7
K
3.00 · 25.0%
V
2.00 · 16.7%
F
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-2.9925
eV/atom
Corrected total energy
-67.3972
eV
Raw total energy
-64.0332
eV

Electronic Structure

Indirect band gap
1.6871
eV
Direct band gap
2.2373
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

A2B3C7_140_spg65

Decomposition

K3VF6 KVF3 V

Computed at

2023-06-13 06:40:08.249798

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: agm005599366).

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 agm005599366
data_agm005599366
_cell_length_a     4.15330
_cell_length_b     4.23165
_cell_length_c     11.28636
_cell_angle_alpha  100.80502
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.84478
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.50000 0.68251 0.36501 1.00000
  K3 K 0.50000 0.31749 0.63499 1.00000
  V1 V 0.00000 0.90374 0.80748 1.00000
  V2 V 0.00000 0.09626 0.19252 1.00000
  F1 F 0.00000 0.40527 0.81054 1.00000
  F2 F 0.00000 0.80906 0.61812 1.00000
  F3 F 0.00000 0.00000 0.00000 1.00000
  F4 F 0.00000 0.59473 0.18946 1.00000
  F5 F 0.50000 0.09534 0.19067 1.00000
  F6 F 0.50000 0.90466 0.80933 1.00000
  F7 F 0.00000 0.19094 0.38188 1.00000
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