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Rb3ReO6

Alexandria ALEX

Alex-ID: agm003580928 · Space group: Fmmm (#69)

Basic Information

Formula
Rb3ReO6
Alex-ID
agm003580928
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
211.37
ų
Cell a
6.2297
Å
Cell b
6.2297
Å
Cell c
6.8427
Å
α angle
112.71
°
β angle
112.71
°
γ angle
98.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3ReO6
Rb
3.00 · 30.0%
Re
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2124
eV/atom
Formation energy
-1.7647
eV/atom
Corrected total energy
-62.7467
eV
Raw total energy
-58.5330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
7.5680
Total magnetisation
2.0002
μB

Additional Information

Prototype ID

AB3C6_1_spg69

Decomposition

Rb2O3 RbReO4 Rb5ReO6

Computed at

2022-03-31 20:52:49.940469

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: agm003580928).

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 agm003580928
data_agm003580928
_cell_length_a     6.22969
_cell_length_b     6.22969
_cell_length_c     6.84272
_cell_angle_alpha  112.71364
_cell_angle_beta   112.71364
_cell_angle_gamma  98.72869
_cell_volume       211.37126
_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 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Rb3 Rb 0.25000 0.75000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  O1 O 0.71441 0.71441 0.76019 1.00000
  O2 O 0.95421 0.95421 0.23981 1.00000
  O3 O 0.04579 0.04579 0.76019 1.00000
  O4 O 0.28559 0.28559 0.23981 1.00000
  O5 O 0.79940 0.20060 0.00000 1.00000
  O6 O 0.20060 0.79940 0.00000 1.00000
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