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H5(RhBr)2

Alexandria ALEX

Alex-ID: agm006284232 · Space group: C2/m (#12)

Basic Information

Formula
H5(RhBr)2
Alex-ID
agm006284232
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.79
ų
Cell a
4.0730
Å
Cell b
4.0730
Å
Cell c
10.2966
Å
α angle
74.43
°
β angle
74.43
°
γ angle
51.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H5(RhBr)2
H
5.00 · 55.6%
Rh
2.00 · 22.2%
Br
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
-0.1047
eV/atom
Corrected total energy
-35.1893
eV
Raw total energy
-35.1893
eV

Electronic Structure

Indirect band gap
0.1410
eV
Direct band gap
0.3732
eV
DOS at Fermi level
1.5527
Total magnetisation
0.9889
μB

Additional Information

Prototype ID

A2B2C5_993_spg2

Decomposition

H2Br H8Rh3 RhBr3

Computed at

2024-02-21 10:50:49

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: agm006284232).

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 agm006284232
data_agm006284232
_cell_length_a     4.07297
_cell_length_b     4.07297
_cell_length_c     10.29663
_cell_angle_alpha  74.42627
_cell_angle_beta   74.42627
_cell_angle_gamma  51.61114
_cell_volume       127.79284
_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 0.70899 0.70899 0.05796 1.00000
  H2 H 0.29101 0.29101 0.94204 1.00000
  H3 H 0.96611 0.96611 0.47892 1.00000
  H4 H 0.03389 0.03389 0.52108 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.86444 0.86444 0.89921 1.00000
  Rh2 Rh 0.13556 0.13556 0.10079 1.00000
  Br1 Br 0.60239 0.60239 0.75380 1.00000
  Br2 Br 0.39761 0.39761 0.24620 1.00000
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