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K2V2FeO7

Alexandria ALEX

Alex-ID: agm011528052 · Space group: R-3m (#166)

Basic Information

Formula
K2V2FeO7
Alex-ID
agm011528052
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
210.61
ų
Cell a
8.0077
Å
Cell b
8.0077
Å
Cell c
8.0077
Å
α angle
42.31
°
β angle
42.31
°
γ angle
42.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2V2FeO7
K
2.00 · 16.7%
V
2.00 · 16.7%
Fe
1.00 · 8.3%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
-2.2312
eV/atom
Corrected total energy
-90.3864
eV
Raw total energy
-79.3734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5793
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D7_389_spg160

Decomposition

K2V2FeO7

Computed at

2024-05-05 03:53:52.623332

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: agm011528052).

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 agm011528052
data_agm011528052
_cell_length_a     8.00766
_cell_length_b     8.00766
_cell_length_c     8.00766
_cell_angle_alpha  42.31263
_cell_angle_beta   42.31263
_cell_angle_gamma  42.31263
_cell_volume       210.61498
_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 0.76594 0.76594 0.76594 1.00000
  K2 K 0.23406 0.23406 0.23406 1.00000
  V1 V 0.91673 0.91673 0.91673 1.00000
  V2 V 0.08327 0.08327 0.08327 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  O1 O 0.72704 0.72704 0.21144 1.00000
  O2 O 0.72704 0.21144 0.72704 1.00000
  O3 O 0.21144 0.72704 0.72704 1.00000
  O4 O 0.78856 0.27296 0.27296 1.00000
  O5 O 0.27296 0.27296 0.78856 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.27296 0.78856 0.27296 1.00000
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