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Rb2MoPbO6

Alexandria ALEX

Alex-ID: agm004950596 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Rb2MoPbO6
Alex-ID
agm004950596
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
146.35
ų
Cell a
5.9152
Å
Cell b
5.9152
Å
Cell c
5.9152
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MoPbO6
Rb
2.00 · 20.0%
Mo
1.00 · 10.0%
Pb
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1891
eV/atom
Formation energy
-1.7800
eV/atom
Corrected total energy
-64.0236
eV
Raw total energy
-56.2789
eV

Electronic Structure

Indirect band gap
0.3246
eV
Direct band gap
0.3545
eV
DOS at Fermi level
0.5804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

PbO2 Rb2MoO4

Computed at

2022-07-31 02:01:31.536414

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: agm004950596).

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 agm004950596
data_agm004950596
_cell_length_a     5.91521
_cell_length_b     5.91521
_cell_length_c     5.91518
_cell_angle_alpha  59.99909
_cell_angle_beta   59.99932
_cell_angle_gamma  60.00017
_cell_volume       146.34881
_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 0.56617 0.56617 0.30148 1.00000
  Rb2 Rb 0.06614 0.06614 0.80157 1.00000
  Mo1 Mo 0.31616 0.31617 0.05151 1.00000
  Pb1 Pb 0.81617 0.81617 0.55150 1.00000
  O1 O 0.54993 0.08271 0.28533 1.00000
  O2 O 0.08270 0.08203 0.28532 1.00000
  O3 O 0.08204 0.54994 0.28531 1.00000
  O4 O 0.54960 0.55031 0.81773 1.00000
  O5 O 0.55030 0.08237 0.81774 1.00000
  O6 O 0.08238 0.54959 0.81772 1.00000
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