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Rb2Cu(HBr2)2

Alexandria ALEX

Alex-ID: agm006558341 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2Cu(HBr2)2
Alex-ID
agm006558341
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
289.05
ų
Cell a
7.2322
Å
Cell b
7.2322
Å
Cell c
7.2322
Å
α angle
112.41
°
β angle
112.41
°
γ angle
103.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cu(HBr2)2
Rb
2.00 · 22.2%
Cu
1.00 · 11.1%
H
2.00 · 22.2%
Br
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-0.8986
eV/atom
Corrected total energy
-27.3535
eV
Raw total energy
-27.3535
eV

Electronic Structure

Indirect band gap
0.4320
eV
Direct band gap
0.5919
eV
DOS at Fermi level
-0.1684
Total magnetisation
1.0196
μB

Additional Information

Prototype ID

AB2C2D4_329_spg12

Decomposition

RbCuBr2 RbHBr2 H2Br Rb2(H3Br)3

Computed at

2024-04-22 00:26:11.716687

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: agm006558341).

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 agm006558341
data_agm006558341
_cell_length_a     7.23224
_cell_length_b     7.23224
_cell_length_c     7.23224
_cell_angle_alpha  112.40876
_cell_angle_beta   112.40876
_cell_angle_gamma  103.74356
_cell_volume       289.05007
_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 0.25000 0.75000 0.50000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.45806 0.45806 0.00000 1.00000
  H2 H 0.54194 0.54194 0.00000 1.00000
  Br1 Br 0.78510 0.78510 0.57021 1.00000
  Br2 Br 0.78510 0.21490 0.00000 1.00000
  Br3 Br 0.21490 0.21490 0.42979 1.00000
  Br4 Br 0.21490 0.78510 0.00000 1.00000
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