Navigation

HEAS Data Platform · Materials Science Database

RbV2Pb2O7

Alexandria ALEX

Alex-ID: agm004589517 · Space group: R32 (#155)

Basic Information

Formula
RbV2Pb2O7
Alex-ID
agm004589517
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
256.83
ų
Cell a
5.9582
Å
Cell b
5.9582
Å
Cell c
9.0345
Å
α angle
70.75
°
β angle
70.75
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbV2Pb2O7
Rb
1.00 · 8.3%
V
2.00 · 16.7%
Pb
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-2.0649
eV/atom
Corrected total energy
-86.1081
eV
Raw total energy
-77.8281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2333
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D7_12_spg155

Decomposition

RbV3(PbO3)4 RbVPbO4 V2O3 PbO

Computed at

2022-06-26 03:58:21.772991

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: agm004589517).

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 agm004589517
data_agm004589517
_cell_length_a     5.95818
_cell_length_b     5.95818
_cell_length_c     9.03447
_cell_angle_alpha  70.74657
_cell_angle_beta   70.74657
_cell_angle_gamma  60.00000
_cell_volume       256.83204
_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 0.50000 0.50000 1.00000
  V1 V 0.92725 0.92725 0.21826 1.00000
  V2 V 0.07275 0.07275 0.78174 1.00000
  Pb1 Pb 0.71215 0.71215 0.86356 1.00000
  Pb2 Pb 0.28785 0.28785 0.13644 1.00000
  O1 O 0.14747 0.97755 0.27990 1.00000
  O2 O 0.59509 0.14747 0.27990 1.00000
  O3 O 0.97755 0.59509 0.27990 1.00000
  O4 O 0.40491 0.02245 0.72010 1.00000
  O5 O 0.85253 0.40491 0.72010 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.02245 0.85253 0.72010 1.00000
Get direct link