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Ga2(RuS)3

Alexandria ALEX

Alex-ID: agm010065889 · Space group: Cmcm (#63)

Basic Information

Formula
Ga2(RuS)3
Alex-ID
agm010065889
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
286.62
ų
Cell a
9.7032
Å
Cell b
9.7032
Å
Cell c
9.9721
Å
α angle
90.00
°
β angle
90.00
°
γ angle
162.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2(RuS)3
Ga
4.00 · 25.0%
Ru
6.00 · 37.5%
S
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2247
eV/atom
Formation energy
-0.4879
eV/atom
Corrected total energy
-100.3432
eV
Raw total energy
-96.3625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0460
eV
DOS at Fermi level
10.6116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_65_spg63

Decomposition

Ga2Ru RuS2 Ru

Computed at

2024-04-06 15:06:07

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: agm010065889).

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 agm010065889
data_agm010065889
_cell_length_a     9.70316
_cell_length_b     9.70316
_cell_length_c     9.97212
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  162.22500
_cell_volume       286.62402
_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
  Ga1 Ga 0.24673 0.75327 0.11794 1.00000
  Ga2 Ga 0.75327 0.24673 0.61794 1.00000
  Ga3 Ga 0.24673 0.75327 0.38206 1.00000
  Ga4 Ga 0.75327 0.24673 0.88206 1.00000
  Ru1 Ru 0.35608 0.64392 0.54030 1.00000
  Ru2 Ru 0.64392 0.35608 0.04030 1.00000
  Ru3 Ru 0.35608 0.64392 0.95970 1.00000
  Ru4 Ru 0.64392 0.35608 0.45970 1.00000
  Ru5 Ru 0.63621 0.36379 0.75000 1.00000
  Ru6 Ru 0.36379 0.63621 0.25000 1.00000
  S1 S 0.08143 0.91857 0.59495 1.00000
  S2 S 0.91857 0.08143 0.09495 1.00000
  S3 S 0.08143 0.91857 0.90505 1.00000
  S4 S 0.91857 0.08143 0.40505 1.00000
  S5 S 0.39749 0.60251 0.75000 1.00000
  S6 S 0.60251 0.39749 0.25000 1.00000
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