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Rb5SbBr8

Alexandria ALEX

Alex-ID: agm006117987 · Space group: I-4 (#82)

Basic Information

Formula
Rb5SbBr8
Alex-ID
agm006117987
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
522.36
ų
Cell a
8.7879
Å
Cell b
8.7879
Å
Cell c
8.7879
Å
α angle
108.68
°
β angle
109.87
°
γ angle
109.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5SbBr8
Rb
5.00 · 35.7%
Sb
1.00 · 7.1%
Br
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-1.3585
eV/atom
Corrected total energy
-41.3629
eV
Raw total energy
-41.3629
eV

Electronic Structure

Indirect band gap
2.0744
eV
Direct band gap
2.0916
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Rb3Sb2Br9 RbBr

Computed at

2023-08-11 01:45:14.273475

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: agm006117987).

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 agm006117987
data_agm006117987
_cell_length_a     8.78788
_cell_length_b     8.78788
_cell_length_c     8.78788
_cell_angle_alpha  108.67940
_cell_angle_beta   109.86858
_cell_angle_gamma  109.86857
_cell_volume       522.35801
_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 0.61361 0.60538 0.73660 1.00000
  Rb2 Rb 0.13122 0.00823 0.39462 1.00000
  Rb3 Rb 0.38639 0.12299 0.99177 1.00000
  Rb4 Rb 0.00000 0.50000 0.50000 1.00000
  Rb5 Rb 0.86878 0.26340 0.87701 1.00000
  Sb1 Sb 0.50000 0.75000 0.25000 1.00000
  Br1 Br 0.29107 0.41875 0.25442 1.00000
  Br2 Br 0.83568 0.87233 0.58125 1.00000
  Br3 Br 0.73842 0.54284 0.13962 1.00000
  Br4 Br 0.59678 0.19558 0.45716 1.00000
  Br5 Br 0.40322 0.86038 0.59880 1.00000
  Br6 Br 0.16432 0.74558 0.03665 1.00000
  Br7 Br 0.70893 0.96335 0.12767 1.00000
  Br8 Br 0.26158 0.40120 0.80442 1.00000
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