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Re(H2Br)6

Alexandria ALEX

Alex-ID: agm006113505 · Space group: R-3 (#148)

Basic Information

Formula
Re(H2Br)6
Alex-ID
agm006113505
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
450.14
ų
Cell a
8.6995
Å
Cell b
8.6995
Å
Cell c
8.6993
Å
α angle
112.13
°
β angle
112.13
°
γ angle
112.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re(H2Br)6
Re
1.00 · 5.3%
H
12.00 · 63.2%
Br
6.00 · 31.6%

Energy & Stability

Energy above hull
0.4443
eV/atom
Formation energy
0.2030
eV/atom
Corrected total energy
-57.5048
eV
Raw total energy
-57.5048
eV

Electronic Structure

Indirect band gap
1.0366
eV
Direct band gap
1.0739
eV
DOS at Fermi level
-0.0326
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB6C12_117_spg148

Decomposition

H2Br Re

Computed at

2023-07-12 09:47:55.234006

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: agm006113505).

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 agm006113505
data_agm006113505
_cell_length_a     8.69953
_cell_length_b     8.69953
_cell_length_c     8.69930
_cell_angle_alpha  112.12683
_cell_angle_beta   112.12772
_cell_angle_gamma  112.12857
_cell_volume       450.14446
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  H1 H 0.53388 0.09608 0.76870 1.00000
  H2 H 0.09608 0.76870 0.53387 1.00000
  H3 H 0.76870 0.53387 0.09608 1.00000
  H4 H 0.46612 0.90392 0.23130 1.00000
  H5 H 0.90392 0.23130 0.46613 1.00000
  H6 H 0.23130 0.46613 0.90392 1.00000
  H7 H 0.84196 0.86688 0.73020 1.00000
  H8 H 0.26979 0.15804 0.13312 1.00000
  H9 H 0.13312 0.26979 0.15804 1.00000
  H10 H 0.15804 0.13312 0.26980 1.00000
  H11 H 0.73021 0.84196 0.86688 1.00000
  H12 H 0.86688 0.73021 0.84196 1.00000
  Br1 Br 0.18873 0.29634 0.72501 1.00000
  Br2 Br 0.70366 0.27500 0.81128 1.00000
  Br3 Br 0.27499 0.81127 0.70366 1.00000
  Br4 Br 0.81127 0.70366 0.27499 1.00000
  Br5 Br 0.29634 0.72500 0.18872 1.00000
  Br6 Br 0.72501 0.18873 0.29634 1.00000
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