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RbSb(HBr4)2

Alexandria ALEX

Alex-ID: agm004907682 · Space group: P-1 (#2)

Basic Information

Formula
RbSb(HBr4)2
Alex-ID
agm004907682
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
472.50
ų
Cell a
7.1684
Å
Cell b
7.4977
Å
Cell c
9.6272
Å
α angle
103.93
°
β angle
79.99
°
γ angle
108.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSb(HBr4)2
Rb
1.00 · 8.3%
Sb
1.00 · 8.3%
H
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.5922
eV/atom
Corrected total energy
-32.0594
eV
Raw total energy
-32.0594
eV

Electronic Structure

Indirect band gap
0.9440
eV
Direct band gap
1.0852
eV
DOS at Fermi level
-0.0493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_621_spg2

Decomposition

Rb3Sb2Br9 SbBr3 Br HBr

Computed at

2023-03-28 15:02:59.994815

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: agm004907682).

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 agm004907682
data_agm004907682
_cell_length_a     7.16836
_cell_length_b     7.49770
_cell_length_c     9.62724
_cell_angle_alpha  103.92937
_cell_angle_beta   79.98686
_cell_angle_gamma  108.91264
_cell_volume       472.50379
_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 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.43973 0.26188 0.75233 1.00000
  H2 H 0.56027 0.73812 0.24767 1.00000
  Br1 Br 0.09611 0.78862 0.13784 1.00000
  Br2 Br 0.63605 0.77562 0.00949 1.00000
  Br3 Br 0.91266 0.21934 0.24155 1.00000
  Br4 Br 0.90389 0.21138 0.86216 1.00000
  Br5 Br 0.36395 0.22438 0.99051 1.00000
  Br6 Br 0.08734 0.78066 0.75845 1.00000
  Br7 Br 0.50312 0.70903 0.39649 1.00000
  Br8 Br 0.49688 0.29097 0.60351 1.00000
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