Navigation

HEAS Data Platform · Materials Science Database

RbV(GaO3)2

Alexandria ALEX

Alex-ID: agm004976014 · Space group: C2/c (#15)

Basic Information

Formula
RbV(GaO3)2
Alex-ID
agm004976014
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
314.39
ų
Cell a
6.2879
Å
Cell b
7.5112
Å
Cell c
7.5112
Å
α angle
106.83
°
β angle
76.98
°
γ angle
76.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbV(GaO3)2
Rb
2.00 · 10.0%
V
2.00 · 10.0%
Ga
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-2.2856
eV/atom
Corrected total energy
-137.5009
eV
Raw total energy
-125.7094
eV

Electronic Structure

Indirect band gap
2.9517
eV
Direct band gap
2.9596
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_523_spg15

Decomposition

RbVO3 Ga2O3

Computed at

2023-01-15 06:36:18.906728

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: agm004976014).

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 agm004976014
data_agm004976014
_cell_length_a     6.28792
_cell_length_b     7.51125
_cell_length_c     7.51125
_cell_angle_alpha  106.83018
_cell_angle_beta   76.98476
_cell_angle_gamma  76.98476
_cell_volume       314.38751
_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 0.25000 0.89871 0.10129 1.00000
  Rb2 Rb 0.75000 0.10129 0.89871 1.00000
  V1 V 0.25000 0.20438 0.79562 1.00000
  V2 V 0.75000 0.79562 0.20438 1.00000
  Ga1 Ga 0.35445 0.69552 0.54921 1.00000
  Ga2 Ga 0.14555 0.45079 0.30448 1.00000
  Ga3 Ga 0.64555 0.30448 0.45079 1.00000
  Ga4 Ga 0.85445 0.54921 0.69552 1.00000
  O1 O 0.23988 0.96379 0.73786 1.00000
  O2 O 0.26012 0.26214 0.03621 1.00000
  O3 O 0.76012 0.03621 0.26214 1.00000
  O4 O 0.73988 0.73786 0.96379 1.00000
  O5 O 0.50044 0.78664 0.35126 1.00000
  O6 O 0.99956 0.64874 0.21336 1.00000
  O7 O 0.49956 0.21336 0.64874 1.00000
  O8 O 0.00044 0.35126 0.78664 1.00000
  O9 O 0.05258 0.66705 0.57526 1.00000
  O10 O 0.44742 0.42474 0.33295 1.00000
  O11 O 0.94742 0.33295 0.42474 1.00000
  O12 O 0.55258 0.57526 0.66705 1.00000
Get direct link