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Rb(CuBr2)2

Alexandria ALEX

Alex-ID: agm064095729 · Space group: I-4 (#82)

Basic Information

Formula
Rb(CuBr2)2
Alex-ID
agm064095729
Elements
3
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
238.76
ų
Cell a
6.8114
Å
Cell b
6.8114
Å
Cell c
6.8114
Å
α angle
114.21
°
β angle
114.21
°
γ angle
100.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(CuBr2)2
Rb
1.00 · 14.3%
Cu
2.00 · 28.6%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7284
eV/atom
Corrected total energy
-21.0780
eV
Raw total energy
-21.0780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1289
eV
DOS at Fermi level
4.7124
Total magnetisation
0.6817
μB

Additional Information

Prototype ID

AB2C4_28_spg97

Decomposition

Rb(CuBr2)2

Computed at

2024-12-10 17:22:32

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: agm064095729).

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 agm064095729
data_agm064095729
_cell_length_a     6.81143
_cell_length_b     6.81143
_cell_length_c     6.81143
_cell_angle_alpha  114.21153
_cell_angle_beta   114.21153
_cell_angle_gamma  100.35735
_cell_volume       238.76258
_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 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.25420 0.67709 0.12002 1.00000
  Br2 Br 0.86582 0.74580 0.42289 1.00000
  Br3 Br 0.55707 0.13418 0.87998 1.00000
  Br4 Br 0.32291 0.44293 0.57711 1.00000
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