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Ru(AuI3)2

Alexandria ALEX

Alex-ID: agm005759849 · Space group: C2/c (#15)

Basic Information

Formula
Ru(AuI3)2
Alex-ID
agm005759849
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
769.62
ų
Cell a
6.8025
Å
Cell b
10.8361
Å
Cell c
10.8361
Å
α angle
92.52
°
β angle
79.47
°
γ angle
79.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru(AuI3)2
Ru
2.00 · 11.1%
Au
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.0153
eV/atom
Corrected total energy
-50.5379
eV
Raw total energy
-50.5379
eV

Electronic Structure

Indirect band gap
0.1504
eV
Direct band gap
0.1519
eV
DOS at Fermi level
6.1709
Total magnetisation
4.0636
μB

Additional Information

Prototype ID

AB2C6_1354_spg15

Decomposition

AuI3 AuI RuI3

Computed at

2023-07-09 10:08:40.596557

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: agm005759849).

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 agm005759849
data_agm005759849
_cell_length_a     6.80252
_cell_length_b     10.83608
_cell_length_c     10.83608
_cell_angle_alpha  92.51613
_cell_angle_beta   79.47173
_cell_angle_gamma  79.47173
_cell_volume       769.61579
_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 0.92843 0.07157 1.00000
  Ru2 Ru 0.75000 0.07157 0.92843 1.00000
  Au1 Au 0.30123 0.39410 0.39309 1.00000
  Au2 Au 0.19877 0.60691 0.60590 1.00000
  Au3 Au 0.69877 0.60590 0.60691 1.00000
  Au4 Au 0.80123 0.39309 0.39410 1.00000
  I1 I 0.55624 0.25635 0.50868 1.00000
  I2 I 0.94376 0.49132 0.74365 1.00000
  I3 I 0.44376 0.74365 0.49132 1.00000
  I4 I 0.05624 0.50868 0.25635 1.00000
  I5 I 0.96157 0.06236 0.69867 1.00000
  I6 I 0.53843 0.30133 0.93764 1.00000
  I7 I 0.03843 0.93764 0.30133 1.00000
  I8 I 0.46157 0.69867 0.06236 1.00000
  I9 I 0.02346 0.16003 0.04015 1.00000
  I10 I 0.47654 0.95985 0.83997 1.00000
  I11 I 0.97654 0.83997 0.95985 1.00000
  I12 I 0.52346 0.04015 0.16003 1.00000
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