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Rb2Cu2Br5

Alexandria ALEX

Alex-ID: agm009052010 · Space group: Ima2 (#46)

Basic Information

Formula
Rb2Cu2Br5
Alex-ID
agm009052010
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
588.60
ų
Cell a
12.6551
Å
Cell b
12.6551
Å
Cell c
12.6551
Å
α angle
147.32
°
β angle
147.33
°
γ angle
46.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cu2Br5
Rb
4.00 · 22.2%
Cu
4.00 · 22.2%
Br
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-0.9272
eV/atom
Corrected total energy
-53.9278
eV
Raw total energy
-53.9278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
6.1460
Total magnetisation
1.2398
μB

Additional Information

Prototype ID

A2B2C5_1321_spg8

Decomposition

RbCuBr3 RbCuBr2

Computed at

2024-03-24 15:07:34.630586

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: agm009052010).

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 agm009052010
data_agm009052010
_cell_length_a     12.65513
_cell_length_b     12.65513
_cell_length_c     12.65513
_cell_angle_alpha  147.31698
_cell_angle_beta   147.32878
_cell_angle_gamma  46.88594
_cell_volume       588.60462
_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 0.11372 0.62160 0.51049 1.00000
  Rb2 Rb 0.88628 0.39677 0.50788 1.00000
  Rb3 Rb 0.61111 0.12160 0.50788 1.00000
  Rb4 Rb 0.38889 0.89677 0.51049 1.00000
  Cu1 Cu 0.00000 0.00866 0.00866 1.00000
  Cu2 Cu 0.50000 0.50866 0.00866 1.00000
  Cu3 Cu 0.16166 0.21377 0.87543 1.00000
  Cu4 Cu 0.83834 0.71377 0.05211 1.00000
  Br1 Br 0.25004 0.25868 0.50881 1.00000
  Br2 Br 0.74996 0.25876 0.00864 1.00000
  Br3 Br 0.24988 0.75868 0.00864 1.00000
  Br4 Br 0.75012 0.75876 0.50881 1.00000
  Br5 Br 0.16127 0.17119 0.03003 1.00000
  Br6 Br 0.83873 0.86876 0.00992 1.00000
  Br7 Br 0.64117 0.67119 0.00992 1.00000
  Br8 Br 0.35883 0.36876 0.03003 1.00000
  Br9 Br 0.15226 0.86585 0.51811 1.00000
  Br10 Br 0.84774 0.36585 0.71359 1.00000
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