Navigation

HEAS Data Platform · Materials Science Database

RbCeCuBr6

Alexandria ALEX

Alex-ID: agm068643129 · Space group: C2 (#5)

Basic Information

Formula
RbCeCuBr6
Alex-ID
agm068643129
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
348.61
ų
Cell a
7.4729
Å
Cell b
7.4729
Å
Cell c
7.7356
Å
α angle
86.84
°
β angle
93.16
°
γ angle
54.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCeCuBr6
Rb
1.00 · 11.1%
Ce
1.00 · 11.1%
Cu
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3536
eV/atom
Corrected total energy
-33.2807
eV
Raw total energy
-33.2807
eV

Electronic Structure

Indirect band gap
0.2875
eV
Direct band gap
0.2889
eV
DOS at Fermi level
2.8872
Total magnetisation
-0.0447
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

RbCeCuBr6

Computed at

2025-01-02 09:00:30

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: agm068643129).

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 agm068643129
data_agm068643129
_cell_length_a     7.47294
_cell_length_b     7.47294
_cell_length_c     7.73561
_cell_angle_alpha  86.84329
_cell_angle_beta   93.15671
_cell_angle_gamma  54.38014
_cell_volume       348.60828
_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 0.95546 0.95546 0.50000 1.00000
  Ce1 Ce 0.66484 0.66484 0.00000 1.00000
  Cu1 Cu 0.40504 0.40504 0.00000 1.00000
  Br1 Br 0.39997 0.94911 0.70804 1.00000
  Br2 Br 0.94911 0.39997 0.29196 1.00000
  Br3 Br 0.32355 0.69685 0.17616 1.00000
  Br4 Br 0.56360 0.04266 0.16649 1.00000
  Br5 Br 0.69685 0.32355 0.82384 1.00000
  Br6 Br 0.04266 0.56360 0.83351 1.00000
Get direct link