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Cr2Si(AgS3)2

Alexandria ALEX

Alex-ID: agm004583151 · Space group: C2/m (#12)

Basic Information

Formula
Cr2Si(AgS3)2
Alex-ID
agm004583151
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.88
ų
Cell a
5.8294
Å
Cell b
5.8294
Å
Cell c
7.2860
Å
α angle
84.48
°
β angle
84.48
°
γ angle
116.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Si(AgS3)2
Cr
2.00 · 18.2%
Si
1.00 · 9.1%
Ag
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0849
eV/atom
Formation energy
-0.8314
eV/atom
Corrected total energy
-64.2828
eV
Raw total energy
-60.3021
eV

Electronic Structure

Indirect band gap
0.2384
eV
Direct band gap
0.2710
eV
DOS at Fermi level
1.3425
Total magnetisation
3.9752
μB

Additional Information

Prototype ID

AB2C2D6_259_spg12

Decomposition

CrS2 SiS2 Ag

Computed at

2022-06-24 23:00:43.956866

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: agm004583151).

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 agm004583151
data_agm004583151
_cell_length_a     5.82936
_cell_length_b     5.82936
_cell_length_c     7.28598
_cell_angle_alpha  84.48205
_cell_angle_beta   84.48205
_cell_angle_gamma  116.97946
_cell_volume       216.87670
_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
  Cr1 Cr 0.35598 0.64402 0.50000 1.00000
  Cr2 Cr 0.64402 0.35598 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.84496 0.15504 0.00000 1.00000
  Ag2 Ag 0.15504 0.84496 0.00000 1.00000
  S1 S 0.64810 0.64810 0.69103 1.00000
  S2 S 0.95749 0.29262 0.66973 1.00000
  S3 S 0.35190 0.35190 0.30897 1.00000
  S4 S 0.29262 0.95749 0.66973 1.00000
  S5 S 0.04251 0.70738 0.33027 1.00000
  S6 S 0.70738 0.04251 0.33027 1.00000
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