Navigation

HEAS Data Platform · Materials Science Database

Re2I4Br5

Alexandria ALEX

Alex-ID: agm005682173 · Space group: P-1 (#2)

Basic Information

Formula
Re2I4Br5
Alex-ID
agm005682173
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
485.39
ų
Cell a
7.6396
Å
Cell b
10.2364
Å
Cell c
8.5453
Å
α angle
90.07
°
β angle
78.18
°
γ angle
131.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2I4Br5
Re
2.00 · 18.2%
I
4.00 · 36.4%
Br
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-0.0182
eV/atom
Corrected total energy
-39.6611
eV
Raw total energy
-39.6611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_697_spg2

Decomposition

ReI3 I ReBr6

Computed at

2023-06-21 15:22:03.368158

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: agm005682173).

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 agm005682173
data_agm005682173
_cell_length_a     7.63958
_cell_length_b     10.23645
_cell_length_c     8.54532
_cell_angle_alpha  90.06563
_cell_angle_beta   78.17915
_cell_angle_gamma  131.02073
_cell_volume       485.38656
_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 0.88830 0.93594 0.41043 1.00000
  Re2 Re 0.11169 0.06406 0.58957 1.00000
  I1 I 0.52916 0.22336 0.40179 1.00000
  I2 I 0.42295 0.71528 0.09722 1.00000
  I3 I 0.47084 0.77662 0.59823 1.00000
  I4 I 0.57703 0.28476 0.90280 1.00000
  Br1 Br 0.09683 0.27908 0.67014 1.00000
  Br2 Br 0.97969 0.83779 0.79104 1.00000
  Br3 Br 1.00000 0.49998 0.99999 1.00000
  Br4 Br 0.02036 0.16222 0.20895 1.00000
  Br5 Br 0.90314 0.72091 0.32984 1.00000
Get direct link