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Rb5(UBr6)2

Alexandria ALEX

Alex-ID: agm005644391 · Space group: C2/m (#12)

Basic Information

Formula
Rb5(UBr6)2
Alex-ID
agm005644391
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
864.20
ų
Cell a
8.8219
Å
Cell b
10.6044
Å
Cell c
10.9818
Å
α angle
110.21
°
β angle
90.00
°
γ angle
114.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5(UBr6)2
Rb
5.00 · 26.3%
U
2.00 · 10.5%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
-1.4987
eV/atom
Corrected total energy
-75.9648
eV
Raw total energy
-75.9648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
16.8442
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

A2B5C12_68_spg12

Decomposition

Rb3UBr6 Rb2UBr6

Computed at

2023-06-23 02:40:57.721686

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: agm005644391).

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 agm005644391
data_agm005644391
_cell_length_a     8.82187
_cell_length_b     10.60444
_cell_length_c     10.98180
_cell_angle_alpha  110.21375
_cell_angle_beta   90.00001
_cell_angle_gamma  114.57926
_cell_volume       864.20247
_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 0.28006 0.56013 0.60107 1.00000
  Rb2 Rb 0.32305 0.64611 0.20933 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.67695 0.35389 0.79067 1.00000
  Rb5 Rb 0.71994 0.43987 0.39893 1.00000
  U1 U 0.74957 0.00000 1.00000 1.00000
  U2 U 0.25043 1.00000 0.00000 1.00000
  Br1 Br 0.02125 0.04250 0.18291 1.00000
  Br2 Br 0.10512 0.69476 0.94244 1.00000
  Br3 Br 0.58965 0.69476 0.94244 1.00000
  Br4 Br 0.11016 0.71672 0.44871 1.00000
  Br5 Br 0.60656 0.71672 0.44871 1.00000
  Br6 Br 0.48380 0.96761 0.81511 1.00000
  Br7 Br 0.51620 0.03239 0.18489 1.00000
  Br8 Br 0.88984 0.28328 0.55129 1.00000
  Br9 Br 0.39344 0.28328 0.55129 1.00000
  Br10 Br 0.89488 0.30524 0.05756 1.00000
  Br11 Br 0.41035 0.30524 0.05756 1.00000
  Br12 Br 0.97875 0.95750 0.81709 1.00000
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