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Rb2VO3F5

Alexandria ALEX

Alex-ID: agm020001130 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2VO3F5
Alex-ID
agm020001130
Elements
4
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.53
ų
Cell a
6.3291
Å
Cell b
6.3291
Å
Cell c
10.2027
Å
α angle
90.64
°
β angle
89.36
°
γ angle
91.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2VO3F5
Rb
4.00 · 18.2%
V
2.00 · 9.1%
O
6.00 · 27.3%
F
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-2.5005
eV/atom
Corrected total energy
-121.0738
eV
Raw total energy
-113.4961
eV

Electronic Structure

Indirect band gap
0.9747
eV
Direct band gap
0.9849
eV
DOS at Fermi level
-0.0967
Total magnetisation
1.9571
μB

Additional Information

Prototype ID

AB2C3D5_4_spg5

Decomposition

RbVO3 Rb2V(OF3)2 RbO4 RbO12

Computed at

2025-01-21 15:45:51

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: agm020001130).

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 agm020001130
data_agm020001130
_cell_length_a     6.32907
_cell_length_b     6.32907
_cell_length_c     10.20269
_cell_angle_alpha  90.63507
_cell_angle_beta   89.36493
_cell_angle_gamma  91.36205
_cell_volume       408.52649
_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 0.75215 0.23594 0.79636 1.00000
  Rb2 Rb 0.23594 0.75215 0.20364 1.00000
  Rb3 Rb 0.73743 0.73743 0.50000 1.00000
  Rb4 Rb 0.25107 0.25107 0.50000 1.00000
  V1 V 0.23594 0.75266 0.71738 1.00000
  V2 V 0.75266 0.23594 0.28262 1.00000
  O1 O 0.13007 0.69963 0.88621 1.00000
  O2 O 0.69963 0.13007 0.11379 1.00000
  O3 O 0.28964 0.85941 0.88587 1.00000
  O4 O 0.85941 0.28964 0.11413 1.00000
  O5 O 0.56664 0.56664 0.00000 1.00000
  O6 O 0.42634 0.42634 0.00000 1.00000
  F1 F 0.44113 0.54725 0.71938 1.00000
  F2 F 0.54725 0.44113 0.28062 1.00000
  F3 F 0.03237 0.95616 0.68523 1.00000
  F4 F 0.95616 0.03237 0.31477 1.00000
  F5 F 0.25700 0.73101 0.52923 1.00000
  F6 F 0.73101 0.25700 0.47077 1.00000
  F7 F 0.02504 0.53283 0.68185 1.00000
  F8 F 0.53283 0.02504 0.31815 1.00000
  F9 F 0.45590 0.96314 0.68126 1.00000
  F10 F 0.96314 0.45590 0.31874 1.00000
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