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Si2RuSe6

Alexandria ALEX

Alex-ID: agm003499656 · Space group: C2/c (#15)

Basic Information

Formula
Si2RuSe6
Alex-ID
agm003499656
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
413.99
ų
Cell a
6.4437
Å
Cell b
8.1166
Å
Cell c
8.1166
Å
α angle
83.46
°
β angle
81.81
°
γ angle
81.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2RuSe6
Si
4.00 · 22.2%
Ru
2.00 · 11.1%
Se
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2319
eV/atom
Formation energy
-0.2100
eV/atom
Corrected total energy
-85.9103
eV
Raw total energy
-85.9103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
13.6405
Total magnetisation
-0.0045
μB

Additional Information

Prototype ID

AB2C6_1480_spg15

Decomposition

RuSe2 SiSe2

Computed at

2022-03-10 21:03:42.366522

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: agm003499656).

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 agm003499656
data_agm003499656
_cell_length_a     6.44367
_cell_length_b     8.11658
_cell_length_c     8.11658
_cell_angle_alpha  83.45962
_cell_angle_beta   81.81357
_cell_angle_gamma  81.81357
_cell_volume       413.99110
_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
  Si1 Si 0.15857 0.61934 0.78562 1.00000
  Si2 Si 0.34143 0.21438 0.38066 1.00000
  Si3 Si 0.84143 0.38066 0.21438 1.00000
  Si4 Si 0.65857 0.78562 0.61934 1.00000
  Ru1 Ru 0.25000 0.10918 0.89082 1.00000
  Ru2 Ru 0.75000 0.89082 0.10918 1.00000
  Se1 Se 0.35282 0.71648 0.53773 1.00000
  Se2 Se 0.14718 0.46227 0.28352 1.00000
  Se3 Se 0.64718 0.28352 0.46227 1.00000
  Se4 Se 0.85282 0.53773 0.71648 1.00000
  Se5 Se 0.86693 0.88562 0.37975 1.00000
  Se6 Se 0.63307 0.62025 0.11438 1.00000
  Se7 Se 0.13307 0.11438 0.62025 1.00000
  Se8 Se 0.36693 0.37975 0.88562 1.00000
  Se9 Se 0.12837 0.81158 0.98518 1.00000
  Se10 Se 0.37163 0.01482 0.18842 1.00000
  Se11 Se 0.87163 0.18842 0.01482 1.00000
  Se12 Se 0.62837 0.98518 0.81158 1.00000
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