Navigation

HEAS Data Platform · Materials Science Database

Rb2VFeO4

Alexandria ALEX

Alex-ID: agm004768258 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2VFeO4
Alex-ID
agm004768258
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
321.85
ų
Cell a
4.9798
Å
Cell b
6.5888
Å
Cell c
10.8838
Å
α angle
85.04
°
β angle
76.78
°
γ angle
67.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2VFeO4
Rb
4.00 · 25.0%
V
2.00 · 12.5%
Fe
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2102
eV/atom
Formation energy
-1.9230
eV/atom
Corrected total energy
-109.4666
eV
Raw total energy
-95.0182
eV

Electronic Structure

Indirect band gap
1.0760
eV
Direct band gap
1.2634
eV
DOS at Fermi level
-0.0163
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D4_363_spg70

Decomposition

Rb4V2O7 Fe FeO

Computed at

2022-07-19 04:19:18.616870

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: agm004768258).

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 agm004768258
data_agm004768258
_cell_length_a     4.97975
_cell_length_b     6.58877
_cell_length_c     10.88381
_cell_angle_alpha  85.04053
_cell_angle_beta   76.77540
_cell_angle_gamma  67.79652
_cell_volume       321.85492
_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
  Rb1 Rb 0.17209 0.00000 0.65582 1.00000
  Rb2 Rb 0.82791 1.00000 0.34418 1.00000
  Rb3 Rb 0.57791 0.50000 0.84418 1.00000
  Rb4 Rb 0.92209 0.50000 0.15582 1.00000
  V1 V 0.25000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.75000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  O1 O 0.31550 0.82828 0.09407 1.00000
  O2 O 0.23784 0.17172 0.90593 1.00000
  O3 O 0.85622 0.82828 0.90593 1.00000
  O4 O 0.59044 0.17172 0.09407 1.00000
  O5 O 0.43450 0.67172 0.40593 1.00000
  O6 O 0.51216 0.32828 0.59407 1.00000
  O7 O 0.89378 0.67172 0.59407 1.00000
  O8 O 0.15956 0.32828 0.40593 1.00000
Get direct link