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ReBr2

Alexandria ALEX

Alex-ID: agm005459108 · Space group: C2/m (#12)

Basic Information

Formula
ReBr2
Alex-ID
agm005459108
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.88
ų
Cell a
7.6051
Å
Cell b
7.6051
Å
Cell c
9.2597
Å
α angle
54.71
°
β angle
54.71
°
γ angle
25.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReBr2
Re
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3900
eV/atom
Formation energy
0.2346
eV/atom
Corrected total energy
-30.1801
eV
Raw total energy
-30.1801
eV

Electronic Structure

Indirect band gap
0.1779
eV
Direct band gap
0.2007
eV
DOS at Fermi level
1.8270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3125_spg12

Decomposition

ReBr6 Re

Computed at

2023-03-19 07:09:33.988158

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: agm005459108).

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 agm005459108
data_agm005459108
_cell_length_a     7.60513
_cell_length_b     7.60513
_cell_length_c     9.25974
_cell_angle_alpha  54.70889
_cell_angle_beta   54.70889
_cell_angle_gamma  25.82150
_cell_volume       187.88279
_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 0.77549 0.77549 0.89482 1.00000
  Re2 Re 0.22451 0.22451 0.10518 1.00000
  Br1 Br 0.45409 0.45409 0.77115 1.00000
  Br2 Br 0.22653 0.22653 0.72299 1.00000
  Br3 Br 0.77347 0.77347 0.27701 1.00000
  Br4 Br 0.54591 0.54591 0.22885 1.00000
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