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Rb8NaBr4

Alexandria ALEX

Alex-ID: agm098084073 · Space group: Cm (#8)

Basic Information

Formula
Rb8NaBr4
Alex-ID
agm098084073
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
781.56
ų
Cell a
4.9015
Å
Cell b
13.1485
Å
Cell c
13.3563
Å
α angle
69.11
°
β angle
76.88
°
γ angle
81.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8NaBr4
Rb
8.00 · 61.5%
Na
1.00 · 7.7%
Br
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-0.9993
eV/atom
Corrected total energy
-28.7425
eV
Raw total energy
-28.7425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_836_spg1

Decomposition

Rb Na RbBr

Computed at

2025-06-17 01:50:43

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: agm098084073).

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 agm098084073
data_agm098084073
_cell_length_a     4.90153
_cell_length_b     13.14849
_cell_length_c     13.35633
_cell_angle_alpha  69.11354
_cell_angle_beta   76.87818
_cell_angle_gamma  81.93775
_cell_volume       781.55761
_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 0.81687 0.01840 0.30087 1.00000
  Rb2 Rb 0.13224 0.69856 0.98116 1.00000
  Rb3 Rb 0.74322 0.69065 0.63572 1.00000
  Rb4 Rb 0.38959 0.35373 0.64745 1.00000
  Rb5 Rb 0.47103 0.69541 0.30467 1.00000
  Rb6 Rb 0.06544 0.36486 0.30971 1.00000
  Rb7 Rb 0.71128 0.34887 0.98417 1.00000
  Rb8 Rb 0.04414 0.01702 0.64993 1.00000
  Na1 Na 0.29528 0.04557 0.95314 1.00000
  Br1 Br 0.02339 0.85860 0.14085 1.00000
  Br2 Br 0.60357 0.52703 0.14188 1.00000
  Br3 Br 0.92721 0.52303 0.47746 1.00000
  Br4 Br 0.27674 0.85827 0.47299 1.00000
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