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Ru(S3Br)2

Alexandria ALEX

Alex-ID: agm005774704 · Space group: P-1 (#2)

Basic Information

Formula
Ru(S3Br)2
Alex-ID
agm005774704
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
224.49
ų
Cell a
7.3963
Å
Cell b
7.4405
Å
Cell c
7.0734
Å
α angle
139.95
°
β angle
89.89
°
γ angle
106.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru(S3Br)2
Ru
1.00 · 11.1%
S
6.00 · 66.7%
Br
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2414
eV/atom
Formation energy
-0.3793
eV/atom
Corrected total energy
-40.8004
eV
Raw total energy
-36.8196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
5.7883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1640_spg12

Decomposition

S5Br2 SBr RuS2

Computed at

2023-07-12 23:56:12.984893

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: agm005774704).

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 agm005774704
data_agm005774704
_cell_length_a     7.39633
_cell_length_b     7.44050
_cell_length_c     7.07344
_cell_angle_alpha  139.94976
_cell_angle_beta   89.89104
_cell_angle_gamma  106.66891
_cell_volume       224.49469
_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 0.50000 0.00000 0.50000 1.00000
  S1 S 0.26058 0.46870 0.12293 1.00000
  S2 S 0.72713 0.00524 0.73112 1.00000
  S3 S 0.34054 0.12825 0.86194 1.00000
  S4 S 0.73942 0.53130 0.87707 1.00000
  S5 S 0.65946 0.87175 0.13806 1.00000
  S6 S 0.27287 0.99476 0.26888 1.00000
  Br1 Br 0.19633 0.38835 0.57616 1.00000
  Br2 Br 0.80367 0.61165 0.42384 1.00000
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