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RbNa2Br3

Alexandria ALEX

Alex-ID: agm005755468 · Space group: Cmcm (#63)

Basic Information

Formula
RbNa2Br3
Alex-ID
agm005755468
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
406.64
ų
Cell a
4.7420
Å
Cell b
8.0610
Å
Cell c
11.1302
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa2Br3
Rb
2.00 · 16.7%
Na
4.00 · 33.3%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-1.5618
eV/atom
Corrected total energy
-35.9899
eV
Raw total energy
-35.9899
eV

Electronic Structure

Indirect band gap
3.8083
eV
Direct band gap
3.8083
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

NaBr RbBr

Computed at

2023-08-22 20:00:50.527761

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: agm005755468).

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 agm005755468
data_agm005755468
_cell_length_a     4.74202
_cell_length_b     8.06104
_cell_length_c     11.13019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.10552
_cell_volume       406.63808
_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 0.24366 0.48732 0.25000 1.00000
  Rb2 Rb 0.75634 0.51268 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 0.51116 0.02231 0.25000 1.00000
  Na4 Na 0.48884 0.97769 0.75000 1.00000
  Br1 Br 0.62479 0.24958 0.05622 1.00000
  Br2 Br 0.08298 0.16597 0.75000 1.00000
  Br3 Br 0.62479 0.24958 0.44378 1.00000
  Br4 Br 0.91702 0.83403 0.25000 1.00000
  Br5 Br 0.37521 0.75042 0.94378 1.00000
  Br6 Br 0.37521 0.75042 0.55622 1.00000
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