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Ru(IBr3)2

Alexandria ALEX

Alex-ID: agm005684837 · Space group: C2/c (#15)

Basic Information

Formula
Ru(IBr3)2
Alex-ID
agm005684837
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
901.37
ų
Cell a
9.4493
Å
Cell b
10.6265
Å
Cell c
10.6265
Å
α angle
86.23
°
β angle
67.13
°
γ angle
67.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru(IBr3)2
Ru
2.00 · 11.1%
I
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1232
eV/atom
Formation energy
-0.0263
eV/atom
Corrected total energy
-45.3000
eV
Raw total energy
-45.2999
eV

Electronic Structure

Indirect band gap
0.5555
eV
Direct band gap
0.5867
eV
DOS at Fermi level
-0.9132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1919_spg15

Decomposition

IBr Br RuBr3

Computed at

2023-07-06 15:21:27.071316

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: agm005684837).

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 agm005684837
data_agm005684837
_cell_length_a     9.44933
_cell_length_b     10.62654
_cell_length_c     10.62654
_cell_angle_alpha  86.22903
_cell_angle_beta   67.13465
_cell_angle_gamma  67.13459
_cell_volume       901.36715
_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 0.25000 0.22221 0.77779 1.00000
  Ru2 Ru 0.75000 0.77779 0.22221 1.00000
  I1 I 0.21442 0.65176 0.65411 1.00000
  I2 I 0.28558 0.34589 0.34824 1.00000
  I3 I 0.78558 0.34824 0.34589 1.00000
  I4 I 0.71442 0.65411 0.65176 1.00000
  Br1 Br 0.09750 0.89362 0.58132 1.00000
  Br2 Br 0.40250 0.41868 0.10638 1.00000
  Br3 Br 0.90250 0.10638 0.41868 1.00000
  Br4 Br 0.59750 0.58132 0.89362 1.00000
  Br5 Br 0.88655 0.73562 0.37459 1.00000
  Br6 Br 0.61345 0.62541 0.26438 1.00000
  Br7 Br 0.11345 0.26438 0.62541 1.00000
  Br8 Br 0.38655 0.37459 0.73562 1.00000
  Br9 Br 0.94595 0.72851 0.99578 1.00000
  Br10 Br 0.55405 0.00422 0.27149 1.00000
  Br11 Br 0.05405 0.27149 0.00422 1.00000
  Br12 Br 0.44595 0.99578 0.72851 1.00000
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