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Rb2CuSBr6

Alexandria ALEX

Alex-ID: agm004481237 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb2CuSBr6
Alex-ID
agm004481237
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
316.49
ų
Cell a
7.4948
Å
Cell b
7.4948
Å
Cell c
7.7351
Å
α angle
61.02
°
β angle
61.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CuSBr6
S
1.00 · 10.0%
Cu
1.00 · 10.0%
Br
6.00 · 60.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.7977
eV/atom
Corrected total energy
-28.2366
eV
Raw total energy
-27.5732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0508
eV
DOS at Fermi level
4.8385
Total magnetisation
0.7346
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

RbCuBr3 Rb2CuBr4 RbBr3 SBr

Computed at

2017-08-19 16:06:53

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: agm004481237).

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 agm004481237
data_agm004481237
_cell_length_a     7.49483
_cell_length_b     7.49483
_cell_length_c     7.73507
_cell_angle_alpha  61.02223
_cell_angle_beta   61.02223
_cell_angle_gamma  90.00000
_cell_volume       316.49137
_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
  S1 S 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.20858 0.20858 0.58284 1.00000
  Br2 Br 0.79142 0.79142 0.41716 1.00000
  Br3 Br 0.26217 0.26217 0.00000 1.00000
  Br4 Br 0.73783 0.73783 0.00000 1.00000
  Br5 Br 0.73783 0.26217 0.00000 1.00000
  Br6 Br 0.26217 0.73783 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
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