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Ru(AuBr3)2

Alexandria ALEX

Alex-ID: agm005759639 · Space group: C2/c (#15)

Basic Information

Formula
Ru(AuBr3)2
Alex-ID
agm005759639
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
643.71
ų
Cell a
6.2888
Å
Cell b
10.1352
Å
Cell c
10.1352
Å
α angle
93.35
°
β angle
92.38
°
γ angle
92.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru(AuBr3)2
Ru
2.00 · 11.1%
Au
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.1569
eV/atom
Corrected total energy
-54.5601
eV
Raw total energy
-54.5601
eV

Electronic Structure

Indirect band gap
0.0140
eV
Direct band gap
0.0140
eV
DOS at Fermi level
8.8887
Total magnetisation
3.9239
μB

Additional Information

Prototype ID

AB2C6_848_spg15

Decomposition

AuBr AuBr3 RuBr3

Computed at

2023-07-06 13:12:44.840613

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: agm005759639).

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 agm005759639
data_agm005759639
_cell_length_a     6.28883
_cell_length_b     10.13520
_cell_length_c     10.13520
_cell_angle_alpha  93.34747
_cell_angle_beta   92.38351
_cell_angle_gamma  92.38352
_cell_volume       643.71493
_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 0.92985 0.07015 1.00000
  Ru2 Ru 0.75000 0.07015 0.92985 1.00000
  Au1 Au 0.22013 0.38871 0.38779 1.00000
  Au2 Au 0.27987 0.61221 0.61129 1.00000
  Au3 Au 0.77987 0.61129 0.61221 1.00000
  Au4 Au 0.72013 0.38779 0.38871 1.00000
  Br1 Br 0.46783 0.25255 0.50963 1.00000
  Br2 Br 0.03217 0.49037 0.74745 1.00000
  Br3 Br 0.53217 0.74745 0.49037 1.00000
  Br4 Br 0.96783 0.50963 0.25255 1.00000
  Br5 Br 0.88261 0.06984 0.70904 1.00000
  Br6 Br 0.61739 0.29096 0.93016 1.00000
  Br7 Br 0.11739 0.93016 0.29096 1.00000
  Br8 Br 0.38261 0.70904 0.06984 1.00000
  Br9 Br 0.09600 0.15824 0.04017 1.00000
  Br10 Br 0.40400 0.95983 0.84176 1.00000
  Br11 Br 0.90400 0.84176 0.95983 1.00000
  Br12 Br 0.59600 0.04017 0.15824 1.00000
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