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Re2Br

Alexandria ALEX

Alex-ID: agm005459110 · Space group: C2/m (#12)

Basic Information

Formula
Re2Br
Alex-ID
agm005459110
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.46
ų
Cell a
5.0687
Å
Cell b
5.0687
Å
Cell c
9.9818
Å
α angle
94.59
°
β angle
94.59
°
γ angle
35.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2Br
Re
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5224
eV/atom
Formation energy
0.4447
eV/atom
Corrected total energy
-50.4698
eV
Raw total energy
-50.4698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
4.0693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1740_spg2

Decomposition

ReBr6 Re

Computed at

2023-03-22 16:21:08.923821

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: agm005459110).

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 agm005459110
data_agm005459110
_cell_length_a     5.06871
_cell_length_b     5.06871
_cell_length_c     9.98184
_cell_angle_alpha  94.58523
_cell_angle_beta   94.58523
_cell_angle_gamma  35.24330
_cell_volume       147.46400
_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 0.43718 0.43718 0.87604 1.00000
  Re2 Re 0.83902 0.83902 0.06459 1.00000
  Re3 Re 0.56282 0.56282 0.12396 1.00000
  Re4 Re 0.16098 0.16098 0.93541 1.00000
  Br1 Br 0.11746 0.11746 0.32992 1.00000
  Br2 Br 0.88254 0.88254 0.67008 1.00000
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