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RbUBr6

Alexandria ALEX

Alex-ID: agm014748586 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
RbUBr6
Alex-ID
agm014748586
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
334.03
ų
Cell a
7.1165
Å
Cell b
7.1165
Å
Cell c
7.1165
Å
α angle
101.74
°
β angle
101.74
°
γ angle
101.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbUBr6
Rb
1.00 · 12.5%
U
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.3994
eV/atom
Corrected total energy
-33.4883
eV
Raw total energy
-33.4883
eV

Electronic Structure

Indirect band gap
0.6189
eV
Direct band gap
0.6189
eV
DOS at Fermi level
-0.2797
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC6_0_spg166

Decomposition

RbUBr6

Computed at

2024-10-03 04:14:02.546555

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: agm014748586).

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 agm014748586
data_agm014748586
_cell_length_a     7.11651
_cell_length_b     7.11651
_cell_length_c     7.11651
_cell_angle_alpha  101.74032
_cell_angle_beta   101.74032
_cell_angle_gamma  101.74032
_cell_volume       334.02874
_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 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.21932 0.56275 0.21932 1.00000
  Br2 Br 0.21932 0.21932 0.56275 1.00000
  Br3 Br 0.78068 0.43725 0.78068 1.00000
  Br4 Br 0.43725 0.78068 0.78068 1.00000
  Br5 Br 0.78068 0.78068 0.43725 1.00000
  Br6 Br 0.56275 0.21932 0.21932 1.00000
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