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Rb4NaO2

Alexandria ALEX

Alex-ID: agm096131708 · Space group: P1 (#1)

Basic Information

Formula
Rb4NaO2
Alex-ID
agm096131708
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
263.18
ų
Cell a
4.2211
Å
Cell b
5.5011
Å
Cell c
11.5357
Å
α angle
83.36
°
β angle
98.44
°
γ angle
91.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4NaO2
Rb
4.00 · 57.1%
Na
1.00 · 14.3%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.9961
eV/atom
Corrected total energy
-22.0784
eV
Raw total energy
-20.6738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6188_spg160

Decomposition

Rb3O Rb2O Na2O

Computed at

2025-04-11 10:48:07

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: agm096131708).

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 agm096131708
data_agm096131708
_cell_length_a     4.22106
_cell_length_b     5.50106
_cell_length_c     11.53566
_cell_angle_alpha  83.35870
_cell_angle_beta   98.44089
_cell_angle_gamma  91.06253
_cell_volume       263.18189
_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 0.30097 0.53633 0.21324 1.00000
  Rb2 Rb 0.11145 0.84696 0.88691 1.00000
  Rb3 Rb 0.88236 0.99270 0.32907 1.00000
  Rb4 Rb 0.43895 0.44083 0.53699 1.00000
  Na1 Na 0.68884 0.15584 0.05285 1.00000
  O1 O 0.20479 0.04699 0.09833 1.00000
  O2 O 0.87263 0.48036 0.38261 1.00000
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