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H2RhBr6

Alexandria ALEX

Alex-ID: agm005688424 · Space group: C2/c (#15)

Basic Information

Formula
H2RhBr6
Alex-ID
agm005688424
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
506.57
ų
Cell a
6.4291
Å
Cell b
8.9995
Å
Cell c
8.9995
Å
α angle
76.77
°
β angle
88.45
°
γ angle
88.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2RhBr6
H
4.00 · 22.2%
Rh
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-0.2288
eV/atom
Corrected total energy
-51.8550
eV
Raw total energy
-51.8550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
21.8713
Total magnetisation
1.4373
μB

Additional Information

Prototype ID

AB2C6_1191_spg15

Decomposition

RhBr3 Br HBr

Computed at

2023-07-07 08:30:59.235831

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: agm005688424).

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 agm005688424
data_agm005688424
_cell_length_a     6.42913
_cell_length_b     8.99946
_cell_length_c     8.99946
_cell_angle_alpha  76.76751
_cell_angle_beta   88.44514
_cell_angle_gamma  88.44516
_cell_volume       506.56857
_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 0.35815 0.56694 0.65586 1.00000
  H2 H 0.14185 0.34414 0.43306 1.00000
  H3 H 0.64185 0.43306 0.34414 1.00000
  H4 H 0.85815 0.65586 0.56694 1.00000
  Rh1 Rh 0.25000 0.08711 0.91289 1.00000
  Rh2 Rh 0.75000 0.91289 0.08711 1.00000
  Br1 Br 0.36066 0.71656 0.55081 1.00000
  Br2 Br 0.13934 0.44919 0.28344 1.00000
  Br3 Br 0.63934 0.28344 0.44919 1.00000
  Br4 Br 0.86066 0.55081 0.71656 1.00000
  Br5 Br 0.88535 0.87123 0.34590 1.00000
  Br6 Br 0.61465 0.65410 0.12877 1.00000
  Br7 Br 0.11465 0.12877 0.65410 1.00000
  Br8 Br 0.38535 0.34590 0.87123 1.00000
  Br9 Br 0.08107 0.82713 0.97622 1.00000
  Br10 Br 0.41893 0.02378 0.17287 1.00000
  Br11 Br 0.91893 0.17287 0.02378 1.00000
  Br12 Br 0.58107 0.97622 0.82713 1.00000
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