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Rb3HBrCl

Alexandria ALEX

Alex-ID: agm006979014 · Space group: P2_1/m (#11)

Basic Information

Formula
Rb3HBrCl
Alex-ID
agm006979014
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
435.76
ų
Cell a
4.5967
Å
Cell b
8.0259
Å
Cell c
12.0449
Å
α angle
78.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3HBrCl
Rb
6.00 · 50.0%
H
2.00 · 16.7%
Br
2.00 · 16.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-1.3756
eV/atom
Corrected total energy
-34.6451
eV
Raw total energy
-34.6451
eV

Electronic Structure

Indirect band gap
3.2308
eV
Direct band gap
3.3285
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0718
μB

Additional Information

Prototype ID

ABCD3_369_spg12

Decomposition

RbBr RbH RbCl

Computed at

2024-05-04 04:36:23.115539

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: agm006979014).

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 agm006979014
data_agm006979014
_cell_length_a     4.59666
_cell_length_b     8.02592
_cell_length_c     12.04489
_cell_angle_alpha  78.70491
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       435.75843
_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 0.75000 0.77035 0.51512 1.00000
  Rb2 Rb 0.25000 0.05354 0.81444 1.00000
  Rb3 Rb 0.25000 0.55504 0.81135 1.00000
  Rb4 Rb 0.25000 0.22965 0.48488 1.00000
  Rb5 Rb 0.75000 0.44496 0.18865 1.00000
  Rb6 Rb 0.75000 0.94646 0.18557 1.00000
  H1 H 0.75000 0.13253 0.36668 1.00000
  H2 H 0.25000 0.86747 0.63332 1.00000
  Br1 Br 0.75000 0.76382 0.94807 1.00000
  Br2 Br 0.25000 0.23618 0.05193 1.00000
  Cl1 Cl 0.25000 0.64783 0.32264 1.00000
  Cl2 Cl 0.75000 0.35217 0.67736 1.00000
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