Navigation

HEAS Data Platform · Materials Science Database

Rb2V(AsO4)2

Alexandria ALEX

Alex-ID: agm019949604 · Space group: P4bm (#100)

Alexandria Database API

Basic Information

Formula
Rb2V(AsO4)2
Alex-ID
agm019949604
Elements
4
Sites
26
Space group
P4bm (#100)
Crystal system
tetragonal
Volume
467.37
ų
Cell a
8.8135
Å
Cell b
8.8135
Å
Cell c
6.0168
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2V(AsO4)2
Rb
4.00 · 15.4%
V
2.00 · 7.7%
As
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-2.0744
eV/atom
Corrected total energy
-173.9703
eV
Raw total energy
-159.3697
eV

Electronic Structure

Indirect band gap
2.2561
eV
Direct band gap
2.2721
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D8_48_spg100

Decomposition

RbVAsO5 RbAsO3

Computed at

2024-09-23 07:35:01.056386

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: agm019949604).

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 agm019949604
data_agm019949604
_cell_length_a     8.81346
_cell_length_b     8.81346
_cell_length_c     6.01679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       467.36720
_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 0.67140 0.82860 0.63442 1.00000
  Rb2 Rb 0.82860 0.32860 0.63442 1.00000
  Rb3 Rb 0.17140 0.67140 0.63442 1.00000
  Rb4 Rb 0.32860 0.17140 0.63442 1.00000
  V1 V 0.50000 0.50000 0.10024 1.00000
  V2 V 0.00000 0.00000 0.10024 1.00000
  As1 As 0.86750 0.63250 0.11972 1.00000
  As2 As 0.63250 0.13250 0.11972 1.00000
  As3 As 0.36750 0.86750 0.11972 1.00000
  As4 As 0.13250 0.36750 0.11972 1.00000
  O1 O 0.50000 0.00000 0.99393 1.00000
  O2 O 0.00000 0.50000 0.99393 1.00000
  O3 O 0.20172 0.92009 0.99181 1.00000
  O4 O 0.79828 0.07991 0.99181 1.00000
  O5 O 0.07991 0.20172 0.99181 1.00000
  O6 O 0.92009 0.79828 0.99181 1.00000
  O7 O 0.57991 0.29828 0.99181 1.00000
  O8 O 0.29828 0.42009 0.99181 1.00000
  O9 O 0.70172 0.57991 0.99181 1.00000
  O10 O 0.42009 0.70172 0.99181 1.00000
  O11 O 0.50000 0.50000 0.37180 1.00000
  O12 O 0.00000 0.00000 0.37180 1.00000
  O13 O 0.12745 0.37255 0.39708 1.00000
  O14 O 0.37255 0.87255 0.39708 1.00000
  O15 O 0.62745 0.12745 0.39708 1.00000
  O16 O 0.87255 0.62745 0.39708 1.00000
Get direct link