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Rb2V2HgO7

Alexandria ALEX

Alex-ID: agm004589523 · Space group: R-3m (#166)

Basic Information

Formula
Rb2V2HgO7
Alex-ID
agm004589523
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
247.75
ų
Cell a
6.1598
Å
Cell b
6.1598
Å
Cell c
8.3362
Å
α angle
68.32
°
β angle
68.32
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2V2HgO7
Rb
2.00 · 16.7%
V
2.00 · 16.7%
Hg
1.00 · 8.3%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-2.0685
eV/atom
Corrected total energy
-80.0626
eV
Raw total energy
-71.7826
eV

Electronic Structure

Indirect band gap
2.8310
eV
Direct band gap
2.8761
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_229_spg166

Decomposition

RbVO3 HgO

Computed at

2022-06-26 04:02:15.232277

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: agm004589523).

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 agm004589523
data_agm004589523
_cell_length_a     6.15982
_cell_length_b     6.15982
_cell_length_c     8.33618
_cell_angle_alpha  68.31752
_cell_angle_beta   68.31752
_cell_angle_gamma  60.00000
_cell_volume       247.74749
_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 0.76247 0.76247 0.71258 1.00000
  Rb2 Rb 0.23753 0.23753 0.28742 1.00000
  V1 V 0.91968 0.91968 0.24096 1.00000
  V2 V 0.08032 0.08032 0.75904 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  O1 O 0.19775 0.74242 0.31715 1.00000
  O2 O 0.74268 0.19775 0.31715 1.00000
  O3 O 0.74242 0.74268 0.31715 1.00000
  O4 O 0.25732 0.25758 0.68285 1.00000
  O5 O 0.80225 0.25732 0.68285 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.25758 0.80225 0.68285 1.00000
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