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Cu2Ag2SnS4

Alexandria ALEX

Alex-ID: agm004563191 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Ag2SnS4
Alex-ID
agm004563191
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.23
ų
Cell a
3.8131
Å
Cell b
9.5269
Å
Cell c
7.5707
Å
α angle
135.95
°
β angle
104.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Ag2SnS4
Cu
2.00 · 22.2%
Ag
2.00 · 22.2%
Sn
1.00 · 11.1%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
-0.4333
eV/atom
Corrected total energy
-38.4350
eV
Raw total energy
-35.7811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
2.6563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_196_spg12

Decomposition

Ag8SnS6 Ag2SnS3 Cu3SnS4 Ag

Computed at

2022-06-19 22:49:17.201085

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: agm004563191).

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 agm004563191
data_agm004563191
_cell_length_a     3.81310
_cell_length_b     9.52694
_cell_length_c     7.57074
_cell_angle_alpha  135.95161
_cell_angle_beta   104.58593
_cell_angle_gamma  90.00000
_cell_volume       178.23048
_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
  Cu1 Cu 0.67436 0.95520 0.34872 1.00000
  Cu2 Cu 0.32564 0.04480 0.65128 1.00000
  Ag1 Ag 0.14895 0.53142 0.29791 1.00000
  Ag2 Ag 0.85105 0.46858 0.70209 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.25589 0.19212 0.51179 1.00000
  S2 S 0.74411 0.80788 0.48821 1.00000
  S3 S 0.44522 0.74314 0.89045 1.00000
  S4 S 0.55478 0.25686 0.10955 1.00000
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