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Rb6H3BrCl2

Alexandria ALEX

Alex-ID: agm004596743 · Space group: C2/m (#12)

Basic Information

Formula
Rb6H3BrCl2
Alex-ID
agm004596743
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.67
ų
Cell a
4.5530
Å
Cell b
9.1682
Å
Cell c
10.2348
Å
α angle
103.36
°
β angle
102.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6H3BrCl2
Rb
6.00 · 50.0%
H
3.00 · 25.0%
Br
1.00 · 8.3%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-1.1354
eV/atom
Corrected total energy
-33.3300
eV
Raw total energy
-33.3300
eV

Electronic Structure

Indirect band gap
3.3831
eV
Direct band gap
3.4744
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1044
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

RbBr RbH RbCl

Computed at

2022-06-27 11:59:50.826856

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: agm004596743).

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 agm004596743
data_agm004596743
_cell_length_a     4.55302
_cell_length_b     9.16823
_cell_length_c     10.23482
_cell_angle_alpha  103.35739
_cell_angle_beta   102.85168
_cell_angle_gamma  90.00000
_cell_volume       404.66818
_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 0.32559 0.92534 0.65117 1.00000
  Rb2 Rb 0.66278 0.59332 0.32557 1.00000
  Rb3 Rb 0.67441 0.07466 0.34883 1.00000
  Rb4 Rb 0.99534 0.27200 0.99067 1.00000
  Rb5 Rb 0.00466 0.72800 0.00933 1.00000
  Rb6 Rb 0.33722 0.40668 0.67443 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.83236 0.16947 0.66473 1.00000
  H3 H 0.16764 0.83053 0.33527 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.83305 0.66605 0.66610 1.00000
  Cl2 Cl 0.16695 0.33395 0.33390 1.00000
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