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Co(SI3)2

Alexandria ALEX

Alex-ID: agm002311640 · Space group: P-1 (#2)

Basic Information

Formula
Co(SI3)2
Alex-ID
agm002311640
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
348.90
ų
Cell a
4.2410
Å
Cell b
8.1431
Å
Cell c
10.3440
Å
α angle
99.56
°
β angle
97.17
°
γ angle
85.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(SI3)2
I
6.00 · 66.7%
S
2.00 · 22.2%
Co
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1911
eV/atom
Formation energy
-0.0710
eV/atom
Corrected total energy
-25.3187
eV
Raw total energy
-23.9918
eV

Electronic Structure

Indirect band gap
0.0684
eV
Direct band gap
0.2876
eV
DOS at Fermi level
0.1565
Total magnetisation
0.9831
μB

Additional Information

Prototype ID

AB2C6_350_spg2

Decomposition

CoS2 I

Computed at

2019-01-06 21:51:38

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: agm002311640).

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 agm002311640
data_agm002311640
_cell_length_a     4.24100
_cell_length_b     8.14311
_cell_length_c     10.34398
_cell_angle_alpha  99.55616
_cell_angle_beta   97.16677
_cell_angle_gamma  85.46334
_cell_volume       348.89612
_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
  I1 I 0.39464 0.65757 0.39428 1.00000
  I2 I 0.60536 0.34243 0.60572 1.00000
  I3 I 0.96311 0.37963 0.09996 1.00000
  I4 I 0.87999 0.96805 0.67436 1.00000
  I5 I 0.12001 0.03195 0.32564 1.00000
  I6 I 0.03689 0.62037 0.90004 1.00000
  S1 S 0.85198 0.31601 0.32266 1.00000
  S2 S 0.14802 0.68399 0.67734 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
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