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RbU(CuBr4)2

Alexandria ALEX

Alex-ID: agm004875498 · Space group: C2/m (#12)

Basic Information

Formula
RbU(CuBr4)2
Alex-ID
agm004875498
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
444.66
ų
Cell a
6.7849
Å
Cell b
6.7849
Å
Cell c
10.3389
Å
α angle
87.04
°
β angle
87.04
°
γ angle
69.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbU(CuBr4)2
Rb
1.00 · 8.3%
U
1.00 · 8.3%
Cu
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0716
eV/atom
Formation energy
-0.9569
eV/atom
Corrected total energy
-45.4412
eV
Raw total energy
-45.4412
eV

Electronic Structure

Indirect band gap
0.3315
eV
Direct band gap
0.3993
eV
DOS at Fermi level
-0.4474
Total magnetisation
0.8486
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

UCuBr6 RbCuBr2

Computed at

2022-12-21 05:00:35.905317

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: agm004875498).

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 agm004875498
data_agm004875498
_cell_length_a     6.78491
_cell_length_b     6.78491
_cell_length_c     10.33885
_cell_angle_alpha  87.04005
_cell_angle_beta   87.04005
_cell_angle_gamma  69.40879
_cell_volume       444.66249
_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 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.64918 0.64918 0.22148 1.00000
  Cu2 Cu 0.35082 0.35082 0.77852 1.00000
  Br1 Br 0.75305 0.24957 0.81089 1.00000
  Br2 Br 0.75378 0.75378 0.01005 1.00000
  Br3 Br 0.69382 0.69382 0.43517 1.00000
  Br4 Br 0.30618 0.30618 0.56483 1.00000
  Br5 Br 0.24622 0.24622 0.98995 1.00000
  Br6 Br 0.24957 0.75305 0.81089 1.00000
  Br7 Br 0.75043 0.24695 0.18911 1.00000
  Br8 Br 0.24695 0.75043 0.18911 1.00000
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