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Ru2IBr8

Alexandria ALEX

Alex-ID: agm005995045 · Space group: C2/m (#12)

Basic Information

Formula
Ru2IBr8
Alex-ID
agm005995045
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.81
ų
Cell a
4.9897
Å
Cell b
9.6005
Å
Cell c
9.6377
Å
α angle
120.22
°
β angle
90.15
°
γ angle
88.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru2IBr8
Ru
2.00 · 18.2%
I
1.00 · 9.1%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2255
eV/atom
Formation energy
0.0072
eV/atom
Corrected total energy
-33.4055
eV
Raw total energy
-33.4055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
8.1567
Total magnetisation
1.0173
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

IBr Br RuBr3

Computed at

2023-09-25 02:31:03

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: agm005995045).

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 agm005995045
data_agm005995045
_cell_length_a     4.98973
_cell_length_b     9.60054
_cell_length_c     9.63774
_cell_angle_alpha  120.22330
_cell_angle_beta   90.14559
_cell_angle_gamma  88.69670
_cell_volume       398.80558
_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
  Ru1 Ru 0.23279 0.33514 0.66873 1.00000
  Ru2 Ru 0.76721 0.66486 0.33126 1.00000
  I1 I 0.00002 1.00000 0.99999 1.00000
  Br1 Br 0.27981 0.60460 0.29923 1.00000
  Br2 Br 0.72018 0.39540 0.70075 1.00000
  Br3 Br 0.76852 0.81463 0.19972 1.00000
  Br4 Br 0.22978 0.18780 0.38705 1.00000
  Br5 Br 0.20809 0.62818 0.81560 1.00000
  Br6 Br 0.23148 0.18538 0.80026 1.00000
  Br7 Br 0.77022 0.81220 0.61294 1.00000
  Br8 Br 0.79190 0.37181 0.18438 1.00000
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