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Re(HBr2)2

Alexandria ALEX

Alex-ID: agm005995486 · Space group: C2/m (#12)

Basic Information

Formula
Re(HBr2)2
Alex-ID
agm005995486
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.69
ų
Cell a
3.7118
Å
Cell b
6.8297
Å
Cell c
9.0407
Å
α angle
131.64
°
β angle
101.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re(HBr2)2
Re
1.00 · 14.3%
H
2.00 · 28.6%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3351
eV/atom
Formation energy
0.0903
eV/atom
Corrected total energy
-24.9868
eV
Raw total energy
-24.9868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
3.4077
Total magnetisation
1.0060
μB

Additional Information

Prototype ID

AB2C4_1851_spg12

Decomposition

ReHBr6 HBr Re

Computed at

2023-07-10 06:08:00.572631

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: agm005995486).

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 agm005995486
data_agm005995486
_cell_length_a     3.71177
_cell_length_b     6.82971
_cell_length_c     9.04074
_cell_angle_alpha  131.64092
_cell_angle_beta   101.84581
_cell_angle_gamma  90.00004
_cell_volume       164.68767
_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 0.25137 0.31037 0.50274 1.00000
  H2 H 0.74863 0.68963 0.49726 1.00000
  Br1 Br 0.14857 0.01997 0.29714 1.00000
  Br2 Br 0.85143 0.98003 0.70286 1.00000
  Br3 Br 0.41545 0.64289 0.83090 1.00000
  Br4 Br 0.58455 0.35711 0.16910 1.00000
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