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Rb3NaO2

Alexandria ALEX

Alex-ID: agm005691519 · Space group: C2/m (#12)

Basic Information

Formula
Rb3NaO2
Alex-ID
agm005691519
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.29
ų
Cell a
4.1165
Å
Cell b
9.1920
Å
Cell c
10.3422
Å
α angle
92.31
°
β angle
78.52
°
γ angle
77.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3NaO2
Rb
6.00 · 50.0%
Na
2.00 · 16.7%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-1.1930
eV/atom
Corrected total energy
-42.5925
eV
Raw total energy
-39.7834
eV

Electronic Structure

Indirect band gap
0.0077
eV
Direct band gap
0.0599
eV
DOS at Fermi level
8.2559
Total magnetisation
0.2143
μB

Additional Information

Prototype ID

AB2C3_2421_spg12

Decomposition

Rb2O Na2O

Computed at

2023-08-29 18:42:11.947445

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: agm005691519).

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 agm005691519
data_agm005691519
_cell_length_a     4.11651
_cell_length_b     9.19203
_cell_length_c     10.34224
_cell_angle_alpha  92.31341
_cell_angle_beta   78.52067
_cell_angle_gamma  77.06077
_cell_volume       372.29443
_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 0.11748 0.93805 0.82700 1.00000
  Rb2 Rb 0.88252 0.06195 0.17300 1.00000
  Rb3 Rb 0.77700 0.57370 0.87231 1.00000
  Rb4 Rb 0.22300 0.42630 0.12769 1.00000
  Rb5 Rb 0.85436 0.83883 0.45245 1.00000
  Rb6 Rb 0.14564 0.16117 0.54755 1.00000
  Na1 Na 0.46061 0.22011 0.85866 1.00000
  Na2 Na 0.53939 0.77989 0.14134 1.00000
  O1 O 0.87038 0.29108 0.96816 1.00000
  O2 O 0.12962 0.70892 0.03184 1.00000
  O3 O 0.63971 0.03884 0.68174 1.00000
  O4 O 0.36029 0.96116 0.31826 1.00000
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