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Ru(SBr3)2

Alexandria ALEX

Alex-ID: agm002311634 · Space group: P-1 (#2)

Basic Information

Formula
Ru(SBr3)2
Alex-ID
agm002311634
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
298.45
ų
Cell a
3.9303
Å
Cell b
8.1747
Å
Cell c
9.7168
Å
α angle
101.64
°
β angle
102.29
°
γ angle
85.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru(SBr3)2
Ru
1.00 · 11.1%
S
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
-0.2477
eV/atom
Corrected total energy
-29.7974
eV
Raw total energy
-28.4704
eV

Electronic Structure

Indirect band gap
1.0760
eV
Direct band gap
1.1700
eV
DOS at Fermi level
-0.0113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_71_spg2

Decomposition

RuS2 Br

Computed at

2019-01-06 18:13:41

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: agm002311634).

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 agm002311634
data_agm002311634
_cell_length_a     3.93032
_cell_length_b     8.17470
_cell_length_c     9.71679
_cell_angle_alpha  101.63886
_cell_angle_beta   102.29103
_cell_angle_gamma  85.01510
_cell_volume       298.44958
_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 0.00000 0.50000 0.50000 1.00000
  S1 S 0.83157 0.30214 0.29986 1.00000
  S2 S 0.16843 0.69786 0.70014 1.00000
  Br1 Br 0.41987 0.64701 0.39872 1.00000
  Br2 Br 0.58013 0.35299 0.60128 1.00000
  Br3 Br 0.93281 0.36293 0.09399 1.00000
  Br4 Br 0.89048 0.95085 0.69494 1.00000
  Br5 Br 0.10952 0.04915 0.30506 1.00000
  Br6 Br 0.06719 0.63707 0.90601 1.00000
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