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RbNa(ReO4)2

Alexandria ALEX

Alex-ID: agm063672070 · Space group: C2/m (#12)

Basic Information

Formula
RbNa(ReO4)2
Alex-ID
agm063672070
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.11
ų
Cell a
5.8620
Å
Cell b
5.8620
Å
Cell c
8.3116
Å
α angle
90.95
°
β angle
89.05
°
γ angle
115.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa(ReO4)2
Rb
1.00 · 8.3%
Na
1.00 · 8.3%
Re
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-2.3182
eV/atom
Corrected total energy
-94.6672
eV
Raw total energy
-89.0489
eV

Electronic Structure

Indirect band gap
4.2533
eV
Direct band gap
4.2998
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2299
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

RbNa(ReO4)2

Computed at

2024-12-11 19:02:07

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: agm063672070).

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 agm063672070
data_agm063672070
_cell_length_a     5.86199
_cell_length_b     5.86199
_cell_length_c     8.31160
_cell_angle_alpha  90.95198
_cell_angle_beta   89.04802
_cell_angle_gamma  115.32666
_cell_volume       258.10909
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.35861 0.64139 0.77264 1.00000
  Re2 Re 0.64139 0.35861 0.22736 1.00000
  O1 O 0.77142 0.68882 0.20533 1.00000
  O2 O 0.22824 0.77176 0.91655 1.00000
  O3 O 0.29159 0.70841 0.57915 1.00000
  O4 O 0.70841 0.29159 0.42085 1.00000
  O5 O 0.77176 0.22824 0.08345 1.00000
  O6 O 0.31118 0.22858 0.20533 1.00000
  O7 O 0.68882 0.77142 0.79467 1.00000
  O8 O 0.22858 0.31118 0.79467 1.00000
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