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V3RuS6

Alexandria ALEX

Alex-ID: agm002311368 · Space group: P-1 (#2)

Basic Information

Formula
V3RuS6
Alex-ID
agm002311368
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
159.11
ų
Cell a
5.6340
Å
Cell b
5.6983
Å
Cell c
6.5819
Å
α angle
64.74
°
β angle
63.95
°
γ angle
60.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3RuS6
Ru
1.00 · 10.0%
S
6.00 · 60.0%
V
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-1.2038
eV/atom
Corrected total energy
-73.4344
eV
Raw total energy
-69.4536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0148
Total magnetisation
-0.0025
μB

Additional Information

Prototype ID

AB3C6_6_spg2

Decomposition

V2S3 RuS2 Ru

Computed at

2018-10-21 05:22:47

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: agm002311368).

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 agm002311368
data_agm002311368
_cell_length_a     5.63395
_cell_length_b     5.69834
_cell_length_c     6.58188
_cell_angle_alpha  64.74483
_cell_angle_beta   63.95214
_cell_angle_gamma  60.48258
_cell_volume       159.11372
_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 0.50000 0.50000 1.00000
  S1 S 0.41662 0.74918 0.74863 1.00000
  S2 S 0.08055 0.41599 0.76447 1.00000
  S3 S 0.76777 0.08113 0.73555 1.00000
  S4 S 0.58338 0.25082 0.25137 1.00000
  S5 S 0.23223 0.91887 0.26445 1.00000
  S6 S 0.91945 0.58401 0.23553 1.00000
  V1 V 0.63690 0.70728 0.99220 1.00000
  V2 V 0.36310 0.29272 0.00780 1.00000
  V3 V 0.00000 0.00000 0.00000 1.00000
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