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Rb8HBr3Cl4

Alexandria ALEX

Alex-ID: agm004714890 · Space group: R-3m (#166)

Basic Information

Formula
Rb8HBr3Cl4
Alex-ID
agm004714890
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
623.31
ų
Cell a
9.5876
Å
Cell b
9.5875
Å
Cell c
9.5875
Å
α angle
119.98
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8HBr3Cl4
Rb
8.00 · 50.0%
H
1.00 · 6.3%
Br
3.00 · 18.8%
Cl
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-1.7916
eV/atom
Corrected total energy
-49.6792
eV
Raw total energy
-49.6792
eV

Electronic Structure

Indirect band gap
2.9849
eV
Direct band gap
3.0799
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0652
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

RbBr RbH RbCl

Computed at

2023-02-04 01:30:44.896535

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: agm004714890).

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 agm004714890
data_agm004714890
_cell_length_a     9.58761
_cell_length_b     9.58746
_cell_length_c     9.58751
_cell_angle_alpha  119.98493
_cell_angle_beta   120.00036
_cell_angle_gamma  90.00000
_cell_volume       623.30543
_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 0.24517 0.75256 0.00749 1.00000
  Rb2 Rb 0.24627 0.75375 0.49253 1.00000
  Rb3 Rb 0.24595 0.23804 0.49190 1.00000
  Rb4 Rb 0.76232 0.75256 0.00749 1.00000
  Rb5 Rb 0.23768 0.24744 0.99251 1.00000
  Rb6 Rb 0.75405 0.76196 0.50810 1.00000
  Rb7 Rb 0.75373 0.24625 0.50747 1.00000
  Rb8 Rb 0.75483 0.24744 0.99251 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.50000 0.50000 1.00000
  Br3 Br 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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