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Ti2Co(AgS3)2

Alexandria ALEX

Alex-ID: agm004580307 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Co(AgS3)2
Alex-ID
agm004580307
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.78
ų
Cell a
5.9652
Å
Cell b
5.9652
Å
Cell c
7.3838
Å
α angle
85.97
°
β angle
85.97
°
γ angle
121.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Co(AgS3)2
Ti
2.00 · 18.2%
Co
1.00 · 9.1%
Ag
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-1.0920
eV/atom
Corrected total energy
-65.3931
eV
Raw total energy
-61.4124
eV

Electronic Structure

Indirect band gap
0.0344
eV
Direct band gap
0.1391
eV
DOS at Fermi level
2.4456
Total magnetisation
1.0661
μB

Additional Information

Prototype ID

AB2C2D6_708_spg12

Decomposition

Ti6AgS12 CoAgS2 Ag

Computed at

2022-06-25 02:38:09.798403

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: agm004580307).

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 agm004580307
data_agm004580307
_cell_length_a     5.96519
_cell_length_b     5.96519
_cell_length_c     7.38384
_cell_angle_alpha  85.97335
_cell_angle_beta   85.97335
_cell_angle_gamma  121.46741
_cell_volume       221.77892
_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
  Ti1 Ti 0.35334 0.64666 0.50000 1.00000
  Ti2 Ti 0.64666 0.35334 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.85104 0.14896 0.00000 1.00000
  Ag2 Ag 0.14896 0.85104 0.00000 1.00000
  S1 S 0.64978 0.64978 0.70116 1.00000
  S2 S 0.95491 0.27741 0.67681 1.00000
  S3 S 0.35022 0.35022 0.29884 1.00000
  S4 S 0.27741 0.95491 0.67681 1.00000
  S5 S 0.04509 0.72259 0.32319 1.00000
  S6 S 0.72259 0.04509 0.32319 1.00000
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