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H6RhBr12

Alexandria ALEX

Alex-ID: agm007348194 · Space group: R-3 (#148)

Basic Information

Formula
H6RhBr12
Alex-ID
agm007348194
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
605.42
ų
Cell a
11.4942
Å
Cell b
11.4942
Å
Cell c
11.4942
Å
α angle
117.57
°
β angle
117.57
°
γ angle
117.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6RhBr12
H
6.00 · 31.6%
Rh
1.00 · 5.3%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
-0.1922
eV/atom
Corrected total energy
-50.5166
eV
Raw total energy
-50.5166
eV

Electronic Structure

Indirect band gap
0.0467
eV
Direct band gap
0.0893
eV
DOS at Fermi level
5.6532
Total magnetisation
3.1422
μB

Additional Information

Prototype ID

AB6C12_136_spg148

Decomposition

RhBr3 Br HBr

Computed at

2024-03-11 04:38:28.470424

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: agm007348194).

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 agm007348194
data_agm007348194
_cell_length_a     11.49419
_cell_length_b     11.49419
_cell_length_c     11.49419
_cell_angle_alpha  117.57199
_cell_angle_beta   117.57199
_cell_angle_gamma  117.57199
_cell_volume       605.42292
_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
  H1 H 0.03864 0.60382 0.28866 1.00000
  H2 H 0.39618 0.71134 0.96136 1.00000
  H3 H 0.71134 0.96136 0.39618 1.00000
  H4 H 0.96136 0.39618 0.71134 1.00000
  H5 H 0.60382 0.28866 0.03864 1.00000
  H6 H 0.28866 0.03864 0.60382 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.65383 0.79849 0.21743 1.00000
  Br2 Br 0.79849 0.21743 0.65383 1.00000
  Br3 Br 0.21743 0.65383 0.79849 1.00000
  Br4 Br 0.34617 0.20151 0.78257 1.00000
  Br5 Br 0.20151 0.78257 0.34617 1.00000
  Br6 Br 0.78257 0.34617 0.20151 1.00000
  Br7 Br 0.19429 0.20032 0.37723 1.00000
  Br8 Br 0.62277 0.80571 0.79968 1.00000
  Br9 Br 0.79968 0.62277 0.80571 1.00000
  Br10 Br 0.80571 0.79968 0.62277 1.00000
  Br11 Br 0.37723 0.19429 0.20032 1.00000
  Br12 Br 0.20032 0.37723 0.19429 1.00000
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