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RbNa2H3

Alexandria ALEX

Alex-ID: agm005594976 · Space group: Cmcm (#63)

Basic Information

Formula
RbNa2H3
Alex-ID
agm005594976
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
228.73
ų
Cell a
3.9949
Å
Cell b
6.7344
Å
Cell c
8.9026
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa2H3
Rb
2.00 · 16.7%
Na
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
-0.1841
eV/atom
Corrected total energy
-28.8584
eV
Raw total energy
-28.8584
eV

Electronic Structure

Indirect band gap
3.5648
eV
Direct band gap
3.5919
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

NaH RbH

Computed at

2023-07-09 23:36:10.126194

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: agm005594976).

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 agm005594976
data_agm005594976
_cell_length_a     3.99493
_cell_length_b     6.73444
_cell_length_c     8.90256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.25375
_cell_volume       228.73313
_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 0.25877 0.51755 0.25000 1.00000
  Rb2 Rb 0.74123 0.48245 0.75000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.52093 0.04186 0.25000 1.00000
  Na4 Na 0.47907 0.95814 0.75000 1.00000
  H1 H 0.61922 0.23843 0.04896 1.00000
  H2 H 0.05101 0.10201 0.75000 1.00000
  H3 H 0.61922 0.23843 0.45104 1.00000
  H4 H 0.94899 0.89799 0.25000 1.00000
  H5 H 0.38078 0.76157 0.95104 1.00000
  H6 H 0.38078 0.76157 0.54896 1.00000
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