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HEAS Data Platform · Materials Science Database

KRb2VF5

Alexandria ALEX

Alex-ID: agm005178147 · Space group: Immm (#71)

Basic Information

Formula
KRb2VF5
Alex-ID
agm005178147
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
173.25
ų
Cell a
4.1897
Å
Cell b
6.2972
Å
Cell c
7.5779
Å
α angle
114.55
°
β angle
106.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2VF5
K
1.00 · 11.1%
Rb
2.00 · 22.2%
V
1.00 · 11.1%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-2.9552
eV/atom
Corrected total energy
-45.8554
eV
Raw total energy
-44.1734
eV

Electronic Structure

Indirect band gap
1.3621
eV
Direct band gap
1.7297
eV
DOS at Fermi level
-0.0005
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

KRb2VF6 RbF KF V

Computed at

2023-01-20 13:11:03.407064

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: agm005178147).

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 agm005178147
data_agm005178147
_cell_length_a     4.18966
_cell_length_b     6.29717
_cell_length_c     7.57794
_cell_angle_alpha  114.55042
_cell_angle_beta   106.04774
_cell_angle_gamma  90.00000
_cell_volume       173.25296
_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 0.00000 0.50000 0.00000 1.00000
  Rb1 Rb 0.21365 0.21365 0.42729 1.00000
  Rb2 Rb 0.78635 0.78635 0.57271 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  F1 F 0.61619 0.87758 0.23238 1.00000
  F2 F 0.38381 0.12242 0.76762 1.00000
  F3 F 0.38381 0.64520 0.76762 1.00000
  F4 F 0.61619 0.35480 0.23238 1.00000
  F5 F 0.00000 0.00000 0.00000 1.00000
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