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ReI3Br

Alexandria ALEX

Alex-ID: agm005755541 · Space group: P2_1/c (#14)

Basic Information

Formula
ReI3Br
Alex-ID
agm005755541
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
721.17
ų
Cell a
7.0358
Å
Cell b
9.8897
Å
Cell c
10.8054
Å
α angle
106.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReI3Br
Re
4.00 · 20.0%
I
12.00 · 60.0%
Br
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
0.0599
eV/atom
Corrected total energy
-73.8875
eV
Raw total energy
-73.8875
eV

Electronic Structure

Indirect band gap
0.2144
eV
Direct band gap
0.3647
eV
DOS at Fermi level
3.4852
Total magnetisation
-4.0415
μB

Additional Information

Prototype ID

ABC3_5218_spg14

Decomposition

ReI3 I ReBr6

Computed at

2023-07-03 10:20:25.755947

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: agm005755541).

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 agm005755541
data_agm005755541
_cell_length_a     7.03582
_cell_length_b     9.88968
_cell_length_c     10.80536
_cell_angle_alpha  106.42566
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       721.17323
_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 0.98974 0.04955 0.63318 1.00000
  Re2 Re 0.01026 0.95045 0.36682 1.00000
  Re3 Re 0.48974 0.45045 0.86682 1.00000
  Re4 Re 0.51026 0.54955 0.13318 1.00000
  I1 I 0.68925 0.90861 0.67618 1.00000
  I2 I 0.31075 0.09139 0.32382 1.00000
  I3 I 0.18925 0.59139 0.82382 1.00000
  I4 I 0.81075 0.40861 0.17618 1.00000
  I5 I 0.67971 0.68425 0.98241 1.00000
  I6 I 0.32029 0.31575 0.01759 1.00000
  I7 I 0.17971 0.81575 0.51759 1.00000
  I8 I 0.82029 0.18425 0.48241 1.00000
  I9 I 0.19064 0.72201 0.15292 1.00000
  I10 I 0.80936 0.27799 0.84708 1.00000
  I11 I 0.69064 0.77799 0.34708 1.00000
  I12 I 0.30936 0.22201 0.65292 1.00000
  Br1 Br 0.37378 0.50168 0.33923 1.00000
  Br2 Br 0.62622 0.49832 0.66077 1.00000
  Br3 Br 0.87378 0.99832 0.16077 1.00000
  Br4 Br 0.12622 0.00168 0.83923 1.00000
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