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Re(HBr3)2

Alexandria ALEX

Alex-ID: agm005684891 · Space group: P2_1/c (#14)

Basic Information

Formula
Re(HBr3)2
Alex-ID
agm005684891
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
525.31
ų
Cell a
5.9599
Å
Cell b
7.1492
Å
Cell c
12.3307
Å
α angle
90.00
°
β angle
91.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re(HBr3)2
Re
2.00 · 11.1%
H
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.2401
eV/atom
Corrected total energy
-62.2507
eV
Raw total energy
-62.2507
eV

Electronic Structure

Indirect band gap
0.6557
eV
Direct band gap
0.6679
eV
DOS at Fermi level
-0.5502
Total magnetisation
6.0001
μB

Additional Information

Prototype ID

AB2C6_2425_spg14

Decomposition

ReHBr6 HBr Re

Computed at

2023-07-07 12:28:40.857755

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: agm005684891).

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 agm005684891
data_agm005684891
_cell_length_a     5.95991
_cell_length_b     7.14921
_cell_length_c     12.33074
_cell_angle_alpha  90.00000
_cell_angle_beta   91.01372
_cell_angle_gamma  90.00000
_cell_volume       525.31390
_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 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.00000 0.00000 0.50000 1.00000
  H1 H 0.99378 0.70142 0.92080 1.00000
  H2 H 0.50622 0.20142 0.57920 1.00000
  H3 H 0.49378 0.79858 0.42080 1.00000
  H4 H 0.00622 0.29858 0.07920 1.00000
  Br1 Br 0.25152 0.85934 0.35418 1.00000
  Br2 Br 0.26094 0.28326 0.51764 1.00000
  Br3 Br 0.29446 0.33186 0.85367 1.00000
  Br4 Br 0.20554 0.83186 0.64633 1.00000
  Br5 Br 0.23906 0.78326 0.98236 1.00000
  Br6 Br 0.24848 0.35934 0.14582 1.00000
  Br7 Br 0.74848 0.14066 0.64582 1.00000
  Br8 Br 0.73906 0.71674 0.48236 1.00000
  Br9 Br 0.70554 0.66814 0.14633 1.00000
  Br10 Br 0.79446 0.16814 0.35367 1.00000
  Br11 Br 0.76094 0.21674 0.01764 1.00000
  Br12 Br 0.75152 0.64066 0.85418 1.00000
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