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K2Rb(CuBr3)2

Alexandria ALEX

Alex-ID: agm004575232 · Space group: C2/m (#12)

Basic Information

Formula
K2Rb(CuBr3)2
Alex-ID
agm004575232
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
406.48
ų
Cell a
7.5414
Å
Cell b
6.7963
Å
Cell c
10.0893
Å
α angle
105.82
°
β angle
90.00
°
γ angle
123.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb(CuBr3)2
K
2.00 · 18.2%
Rb
1.00 · 9.1%
Cu
2.00 · 18.2%
Br
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-1.0576
eV/atom
Corrected total energy
-33.1626
eV
Raw total energy
-33.1626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
4.7641
Total magnetisation
1.0109
μB

Additional Information

Prototype ID

AB2C2D6_332_spg12

Decomposition

Rb(CuBr2)2 KBr

Computed at

2022-06-25 17:43:39.304179

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: agm004575232).

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 agm004575232
data_agm004575232
_cell_length_a     7.54137
_cell_length_b     6.79634
_cell_length_c     10.08935
_cell_angle_alpha  105.81798
_cell_angle_beta   90.00000
_cell_angle_gamma  123.69772
_cell_volume       406.48215
_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
  K1 K 0.68481 0.36962 0.13556 1.00000
  K2 K 0.31519 0.63038 0.86444 1.00000
  Rb1 Rb 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.96754 0.93509 0.69869 1.00000
  Cu2 Cu 0.03246 0.06491 0.30131 1.00000
  Br1 Br 0.80632 0.61265 0.48637 1.00000
  Br2 Br 0.19453 0.87555 0.17652 1.00000
  Br3 Br 0.31898 0.12445 0.82348 1.00000
  Br4 Br 0.80547 0.12445 0.82348 1.00000
  Br5 Br 0.68102 0.87555 0.17652 1.00000
  Br6 Br 0.19368 0.38735 0.51363 1.00000
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