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Rb2BrCl6O

Alexandria ALEX

Alex-ID: agm004483085 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2BrCl6O
Alex-ID
agm004483085
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
256.84
ų
Cell a
7.5157
Å
Cell b
7.5157
Å
Cell c
6.9941
Å
α angle
57.50
°
β angle
57.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BrCl6O
O
1.00 · 10.0%
Br
1.00 · 10.0%
Rb
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2981
eV/atom
Formation energy
-0.9450
eV/atom
Corrected total energy
-25.5393
eV
Raw total energy
-24.8370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

RbBrCl3 RbCl3 Cl2O RbClO4

Computed at

2017-08-31 19:08:11

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: agm004483085).

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 agm004483085
data_agm004483085
_cell_length_a     7.51570
_cell_length_b     7.51570
_cell_length_c     6.99410
_cell_angle_alpha  57.50075
_cell_angle_beta   57.50075
_cell_angle_gamma  90.00000
_cell_volume       256.83638
_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
  O1 O 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.28365 0.28365 0.43270 1.00000
  Cl2 Cl 0.71635 0.71635 0.56730 1.00000
  Cl3 Cl 0.23529 0.23529 0.00000 1.00000
  Cl4 Cl 0.76471 0.76471 0.00000 1.00000
  Cl5 Cl 0.76471 0.23529 0.00000 1.00000
  Cl6 Cl 0.23529 0.76471 0.00000 1.00000
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