Navigation

HEAS Data Platform · Materials Science Database

Rb9Na2Br

Alexandria ALEX

Alex-ID: agm101802428 · Space group: P1 (#1)

Basic Information

Formula
Rb9Na2Br
Alex-ID
agm101802428
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
902.69
ų
Cell a
4.9239
Å
Cell b
15.3895
Å
Cell c
14.2245
Å
α angle
121.63
°
β angle
88.75
°
γ angle
81.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb9Na2Br
Rb
9.00 · 75.0%
Na
2.00 · 16.7%
Br
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-0.2315
eV/atom
Corrected total energy
-15.7967
eV
Raw total energy
-15.7967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
7.2820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_817_spg1

Decomposition

Rb Na RbBr

Computed at

2025-05-20 08:59:21

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: agm101802428).

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 agm101802428
data_agm101802428
_cell_length_a     4.92385
_cell_length_b     15.38950
_cell_length_c     14.22448
_cell_angle_alpha  121.63239
_cell_angle_beta   88.74977
_cell_angle_gamma  81.89629
_cell_volume       902.68618
_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 0.36416 0.97174 0.10548 1.00000
  Rb2 Rb 0.06948 0.53965 0.05655 1.00000
  Rb3 Rb 0.05757 0.53528 0.49980 1.00000
  Rb4 Rb 0.71313 0.28152 0.12388 1.00000
  Rb5 Rb 0.71368 0.19863 0.75385 1.00000
  Rb6 Rb 0.72147 0.23031 0.43343 1.00000
  Rb7 Rb 0.51762 0.65450 0.85585 1.00000
  Rb8 Rb 0.89648 0.87884 0.35814 1.00000
  Rb9 Rb 0.34958 0.89041 0.70013 1.00000
  Na1 Na 0.51258 0.63694 0.34128 1.00000
  Na2 Na 0.13557 0.39624 0.70590 1.00000
  Br1 Br 0.94869 0.78595 0.06571 1.00000
Get direct link