Navigation

HEAS Data Platform · Materials Science Database

RbV2(PO4)3

Alexandria ALEX

Alex-ID: agm010800508 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
RbV2(PO4)3
Alex-ID
agm010800508
Elements
4
Sites
36
Space group
R-3c (#167)
Crystal system
trigonal
Volume
481.09
ų
Cell a
9.2205
Å
Cell b
9.2205
Å
Cell c
9.2205
Å
α angle
54.34
°
β angle
54.34
°
γ angle
54.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbV2(PO4)3
Rb
2.00 · 5.6%
V
4.00 · 11.1%
P
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-2.6477
eV/atom
Corrected total energy
-285.1816
eV
Raw total energy
-261.5986
eV

Electronic Structure

Indirect band gap
1.0463
eV
Direct band gap
1.0855
eV
DOS at Fermi level
-0.0143
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3D12_34_spg9

Decomposition

RbVPO5 RbV3P5O19

Computed at

2024-12-22 16:41:16

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: agm010800508).

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 agm010800508
data_agm010800508
_cell_length_a     9.22048
_cell_length_b     9.22048
_cell_length_c     9.22048
_cell_angle_alpha  54.33855
_cell_angle_beta   54.33855
_cell_angle_gamma  54.33855
_cell_volume       481.09428
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  V1 V 0.65188 0.65188 0.65188 1.00000
  V2 V 0.15190 0.15190 0.15190 1.00000
  V3 V 0.34812 0.34812 0.34812 1.00000
  V4 V 0.84810 0.84810 0.84810 1.00000
  P1 P 0.75006 0.46894 0.03092 1.00000
  P2 P 0.03092 0.75006 0.46894 1.00000
  P3 P 0.46894 0.03092 0.75006 1.00000
  P4 P 0.96908 0.24994 0.53106 1.00000
  P5 P 0.53106 0.96908 0.24994 1.00000
  P6 P 0.24994 0.53106 0.96908 1.00000
  O1 O 0.65179 0.01496 0.73912 1.00000
  O2 O 0.73912 0.65179 0.01496 1.00000
  O3 O 0.01496 0.73912 0.65179 1.00000
  O4 O 0.51519 0.15197 0.23884 1.00000
  O5 O 0.23884 0.51519 0.15197 1.00000
  O6 O 0.15197 0.23884 0.51519 1.00000
  O7 O 0.34821 0.98504 0.26088 1.00000
  O8 O 0.26088 0.34821 0.98504 1.00000
  O9 O 0.98504 0.26088 0.34821 1.00000
  O10 O 0.48481 0.84803 0.76116 1.00000
  O11 O 0.76116 0.48481 0.84803 1.00000
  O12 O 0.84803 0.76116 0.48481 1.00000
  O13 O 0.43105 0.19900 0.56748 1.00000
  O14 O 0.56748 0.43105 0.19900 1.00000
  O15 O 0.19900 0.56748 0.43105 1.00000
  O16 O 0.69922 0.93093 0.06752 1.00000
  O17 O 0.06752 0.69922 0.93093 1.00000
  O18 O 0.93093 0.06752 0.69922 1.00000
  O19 O 0.56895 0.80100 0.43252 1.00000
  O20 O 0.43252 0.56895 0.80100 1.00000
  O21 O 0.80100 0.43252 0.56895 1.00000
  O22 O 0.30078 0.06907 0.93248 1.00000
  O23 O 0.93248 0.30078 0.06907 1.00000
  O24 O 0.06907 0.93248 0.30078 1.00000
Get direct link