Navigation

HEAS Data Platform · Materials Science Database

RbNaZnO2

Alexandria ALEX

Alex-ID: agm004993545 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbNaZnO2
Alex-ID
agm004993545
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.49
ų
Cell a
3.6610
Å
Cell b
6.3578
Å
Cell c
7.8801
Å
α angle
98.61
°
β angle
90.00
°
γ angle
106.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNaZnO2
Rb
2.00 · 20.0%
Na
2.00 · 20.0%
Zn
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-1.5284
eV/atom
Corrected total energy
-42.2468
eV
Raw total energy
-39.4376
eV

Electronic Structure

Indirect band gap
1.3079
eV
Direct band gap
1.3321
eV
DOS at Fermi level
-0.0016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_40_spg12

Decomposition

Na2ZnO2 Rb2ZnO2

Computed at

2022-07-04 21:59:55.503606

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: agm004993545).

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 agm004993545
data_agm004993545
_cell_length_a     3.66095
_cell_length_b     6.35776
_cell_length_c     7.88014
_cell_angle_alpha  98.61399
_cell_angle_beta   90.00000
_cell_angle_gamma  106.73299
_cell_volume       173.48589
_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 0.35936 0.71871 0.36003 1.00000
  Rb2 Rb 0.64064 0.28129 0.63997 1.00000
  Na1 Na 0.68624 0.37249 0.06839 1.00000
  Na2 Na 0.31376 0.62751 0.93161 1.00000
  Zn1 Zn 0.03961 0.07921 0.17342 1.00000
  Zn2 Zn 0.96039 0.92079 0.82658 1.00000
  O1 O 0.41268 0.82536 0.71299 1.00000
  O2 O 0.58732 0.17464 0.28701 1.00000
  O3 O 0.11866 0.23732 0.93327 1.00000
  O4 O 0.88134 0.76268 0.06673 1.00000
Get direct link