Navigation

HEAS Data Platform · Materials Science Database

Rb2Cu(BrCl)2

Alexandria ALEX

Alex-ID: agm004540969 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Rb2Cu(BrCl)2
Alex-ID
agm004540969
Elements
4
Sites
7
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
255.79
ų
Cell a
6.7710
Å
Cell b
6.8074
Å
Cell c
7.1699
Å
α angle
65.54
°
β angle
65.76
°
γ angle
97.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cu(BrCl)2
Rb
2.00 · 28.6%
Cu
1.00 · 14.3%
Br
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.4102
eV/atom
Corrected total energy
-21.8198
eV
Raw total energy
-21.8198
eV

Electronic Structure

Indirect band gap
0.2931
eV
Direct band gap
0.6569
eV
DOS at Fermi level
0.5259
Total magnetisation
1.0221
μB

Additional Information

Prototype ID

AB2C2D2_207_spg69

Decomposition

Rb2CuBr4 Rb2CuCl4

Computed at

2022-06-22 03:29:44.640493

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: agm004540969).

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 agm004540969
data_agm004540969
_cell_length_a     6.77102
_cell_length_b     6.80742
_cell_length_c     7.16989
_cell_angle_alpha  65.53728
_cell_angle_beta   65.76180
_cell_angle_gamma  97.45093
_cell_volume       255.79417
_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 0.24891 0.74895 0.50223 1.00000
  Rb2 Rb 0.75109 0.25105 0.49777 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.75695 0.24142 0.99992 1.00000
  Br2 Br 0.24305 0.75858 0.00008 1.00000
  Cl1 Cl 0.20311 0.20319 0.59375 1.00000
  Cl2 Cl 0.79689 0.79681 0.40625 1.00000
Get direct link