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RbNa2Br6

Alexandria ALEX

Alex-ID: agm097307351 · Space group: P1 (#1)

Basic Information

Formula
RbNa2Br6
Alex-ID
agm097307351
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
365.03
ų
Cell a
4.5717
Å
Cell b
8.2181
Å
Cell c
10.4830
Å
α angle
78.62
°
β angle
73.76
°
γ angle
96.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa2Br6
Rb
1.00 · 11.1%
Na
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
-0.9836
eV/atom
Corrected total energy
-22.4949
eV
Raw total energy
-22.4949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_320_spg44

Decomposition

RbBr3 NaBr Br

Computed at

2025-04-07 02:55:00

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: agm097307351).

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 agm097307351
data_agm097307351
_cell_length_a     4.57170
_cell_length_b     8.21815
_cell_length_c     10.48299
_cell_angle_alpha  78.61999
_cell_angle_beta   73.75853
_cell_angle_gamma  96.24810
_cell_volume       365.03088
_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 0.53261 0.46869 0.86938 1.00000
  Na1 Na 0.99539 0.81983 0.14806 1.00000
  Na2 Na 0.74840 0.37253 0.44704 1.00000
  Br1 Br 0.60505 0.01672 0.99001 1.00000
  Br2 Br 0.56010 0.98416 0.51057 1.00000
  Br3 Br 0.51537 0.94141 0.76365 1.00000
  Br4 Br 0.48138 0.97138 0.27338 1.00000
  Br5 Br 0.16519 0.43932 0.60402 1.00000
  Br6 Br 0.89651 0.48595 0.14390 1.00000
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