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Rb3UO6

Alexandria ALEX

Alex-ID: agm003579110 · Space group: P6_322 (#182)

Alexandria Database API

Basic Information

Formula
Rb3UO6
Alex-ID
agm003579110
Elements
3
Sites
20
Space group
P6_322 (#182)
Crystal system
hexagonal
Volume
440.63
ų
Cell a
6.7365
Å
Cell b
6.7365
Å
Cell c
11.2116
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3UO6
Rb
6.00 · 30.0%
U
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2830
eV/atom
Formation energy
-2.2328
eV/atom
Corrected total energy
-132.5368
eV
Raw total energy
-124.1093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
12.8627
Total magnetisation
2.0452
μB

Additional Information

Prototype ID

AB3C6_710_spg182

Decomposition

Rb2O3 Rb2UO4 RbO4

Computed at

2022-03-31 21:06:30.065630

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: agm003579110).

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 agm003579110
data_agm003579110
_cell_length_a     6.73653
_cell_length_b     6.73653
_cell_length_c     11.21160
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       440.62654
_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 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.66667 0.33333 0.08317 1.00000
  Rb4 Rb 0.33333 0.66667 0.58317 1.00000
  Rb5 Rb 0.33333 0.66667 0.91683 1.00000
  Rb6 Rb 0.66667 0.33333 0.41683 1.00000
  U1 U 0.66667 0.33333 0.75000 1.00000
  U2 U 0.33333 0.66667 0.25000 1.00000
  O1 O 0.88228 0.56861 0.63777 1.00000
  O2 O 0.43139 0.31367 0.63777 1.00000
  O3 O 0.11772 0.43139 0.13777 1.00000
  O4 O 0.31367 0.43139 0.36223 1.00000
  O5 O 0.68633 0.11772 0.63777 1.00000
  O6 O 0.56861 0.68633 0.13777 1.00000
  O7 O 0.11772 0.68633 0.36223 1.00000
  O8 O 0.68633 0.56861 0.86223 1.00000
  O9 O 0.31367 0.88228 0.13777 1.00000
  O10 O 0.88228 0.31367 0.86223 1.00000
  O11 O 0.56861 0.88228 0.36223 1.00000
  O12 O 0.43139 0.11772 0.86223 1.00000
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