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RbVOF3

Alexandria ALEX

Alex-ID: agm005274698 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
RbVOF3
Alex-ID
agm005274698
Elements
4
Sites
24
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
412.50
ų
Cell a
3.9595
Å
Cell b
8.7925
Å
Cell c
11.8486
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbVOF3
Rb
4.00 · 16.7%
V
4.00 · 16.7%
O
4.00 · 16.7%
F
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-2.9855
eV/atom
Corrected total energy
-148.8756
eV
Raw total energy
-139.3384
eV

Electronic Structure

Indirect band gap
2.6587
eV
Direct band gap
2.7547
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD3_175_spg55

Decomposition

Rb2VF6 VO2

Computed at

2023-05-10 04:25:56.308606

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: agm005274698).

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 agm005274698
data_agm005274698
_cell_length_a     3.95952
_cell_length_b     8.79246
_cell_length_c     11.84860
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.49615
_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 0.50000 0.00965 0.78106 1.00000
  Rb2 Rb 0.50000 0.99035 0.21894 1.00000
  Rb3 Rb 0.50000 0.49035 0.28106 1.00000
  Rb4 Rb 0.50000 0.50965 0.71894 1.00000
  V1 V 0.00000 0.30793 0.01276 1.00000
  V2 V 0.00000 0.80793 0.48724 1.00000
  V3 V 0.00000 0.19207 0.51276 1.00000
  V4 V 0.00000 0.69207 0.98724 1.00000
  O1 O 0.00000 0.16222 0.92579 1.00000
  O2 O 0.00000 0.83778 0.07421 1.00000
  O3 O 0.00000 0.66222 0.57421 1.00000
  O4 O 0.00000 0.33778 0.42579 1.00000
  F1 F 0.00000 0.27640 0.66128 1.00000
  F2 F 0.00000 0.22360 0.16128 1.00000
  F3 F 0.50000 0.83201 0.47069 1.00000
  F4 F 0.00000 0.72360 0.33872 1.00000
  F5 F 0.00000 0.02530 0.39687 1.00000
  F6 F 0.50000 0.16799 0.52931 1.00000
  F7 F 0.50000 0.66799 0.97069 1.00000
  F8 F 0.00000 0.77640 0.83872 1.00000
  F9 F 0.00000 0.47470 0.89687 1.00000
  F10 F 0.00000 0.52530 0.10313 1.00000
  F11 F 0.00000 0.97470 0.60313 1.00000
  F12 F 0.50000 0.33201 0.02931 1.00000
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