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Rb3ScBr6

Alexandria ALEX

Alex-ID: agm083601166 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Rb3ScBr6
Alex-ID
agm083601166
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
797.32
ų
Cell a
9.2728
Å
Cell b
9.2728
Å
Cell c
9.2728
Å
α angle
90.12
°
β angle
90.12
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3ScBr6
Rb
6.00 · 30.0%
Sc
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7718
eV/atom
Corrected total energy
-73.9791
eV
Raw total energy
-73.9791
eV

Electronic Structure

Indirect band gap
3.2614
eV
Direct band gap
3.2861
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

Rb3ScBr6

Computed at

2025-02-26 02:51:50

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: agm083601166).

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 agm083601166
data_agm083601166
_cell_length_a     9.27281
_cell_length_b     9.27281
_cell_length_c     9.27281
_cell_angle_alpha  90.11776
_cell_angle_beta   90.11776
_cell_angle_gamma  90.11776
_cell_volume       797.31642
_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 0.61594 0.25000 0.88406 1.00000
  Rb2 Rb 0.38406 0.75000 0.11594 1.00000
  Rb3 Rb 0.25000 0.88406 0.61594 1.00000
  Rb4 Rb 0.75000 0.11594 0.38406 1.00000
  Rb5 Rb 0.88406 0.61594 0.25000 1.00000
  Rb6 Rb 0.11594 0.38406 0.75000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.57293 0.77421 0.44332 1.00000
  Br2 Br 0.42707 0.22579 0.55668 1.00000
  Br3 Br 0.77421 0.44332 0.57293 1.00000
  Br4 Br 0.22579 0.55668 0.42707 1.00000
  Br5 Br 0.44332 0.57293 0.77421 1.00000
  Br6 Br 0.55668 0.42707 0.22579 1.00000
  Br7 Br 0.92707 0.05668 0.72579 1.00000
  Br8 Br 0.07293 0.94332 0.27421 1.00000
  Br9 Br 0.72579 0.92707 0.05668 1.00000
  Br10 Br 0.27421 0.07293 0.94332 1.00000
  Br11 Br 0.05668 0.72579 0.92707 1.00000
  Br12 Br 0.94332 0.27421 0.07293 1.00000
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