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Rb2YRhBr6

Alexandria ALEX

Alex-ID: agm004482166 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Rb2YRhBr6
Alex-ID
agm004482166
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
337.80
ų
Cell a
7.8093
Å
Cell b
7.8093
Å
Cell c
7.8214
Å
α angle
60.05
°
β angle
60.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2YRhBr6
Y
1.00 · 10.0%
Rh
1.00 · 10.0%
Br
6.00 · 60.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2025
eV/atom
Formation energy
-1.3359
eV/atom
Corrected total energy
-39.1455
eV
Raw total energy
-39.1455
eV

Electronic Structure

Indirect band gap
0.8656
eV
Direct band gap
0.9230
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_241_spg139

Decomposition

Rb3YBr6 YBr3 Rh RhBr3

Computed at

2017-08-19 20:39:44

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: agm004482166).

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 agm004482166
data_agm004482166
_cell_length_a     7.80927
_cell_length_b     7.80927
_cell_length_c     7.82139
_cell_angle_alpha  60.05126
_cell_angle_beta   60.05126
_cell_angle_gamma  90.00000
_cell_volume       337.80093
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.24754 0.24754 0.50493 1.00000
  Br2 Br 0.75246 0.75246 0.49507 1.00000
  Br3 Br 0.24677 0.24677 0.00000 1.00000
  Br4 Br 0.75323 0.75323 0.00000 1.00000
  Br5 Br 0.75323 0.24677 0.00000 1.00000
  Br6 Br 0.24677 0.75323 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
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