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Sc3Cu5(SnS4)2

Alexandria ALEX

Alex-ID: agm009489096 · Space group: Cm (#8)

Basic Information

Formula
Sc3Cu5(SnS4)2
Alex-ID
agm009489096
Elements
4
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
335.96
ų
Cell a
7.2879
Å
Cell b
7.2879
Å
Cell c
14.1267
Å
α angle
66.51
°
β angle
66.51
°
γ angle
29.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Cu5(SnS4)2
Sc
3.00 · 16.7%
Cu
5.00 · 27.8%
Sn
2.00 · 11.1%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1243
eV/atom
Formation energy
-1.1170
eV/atom
Corrected total energy
-100.9248
eV
Raw total energy
-95.6171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0582
eV
DOS at Fermi level
4.3574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5D8_1_spg8

Decomposition

ScCuS2 Cu SnS

Computed at

2024-05-10 18:56:54.971666

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: agm009489096).

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 agm009489096
data_agm009489096
_cell_length_a     7.28795
_cell_length_b     7.28795
_cell_length_c     14.12670
_cell_angle_alpha  66.51318
_cell_angle_beta   66.51318
_cell_angle_gamma  29.43330
_cell_volume       335.96134
_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
  Sc1 Sc 0.05058 0.05058 0.59668 1.00000
  Sc2 Sc 0.33016 0.33016 0.82115 1.00000
  Sc3 Sc 0.18697 0.18697 0.21167 1.00000
  Cu1 Cu 0.69303 0.69303 0.00762 1.00000
  Cu2 Cu 0.68242 0.68242 0.40413 1.00000
  Cu3 Cu 0.95951 0.95951 0.24727 1.00000
  Cu4 Cu 0.79847 0.79847 0.65831 1.00000
  Cu5 Cu 0.58449 0.58449 0.75673 1.00000
  Sn1 Sn 0.96377 0.96377 0.01627 1.00000
  Sn2 Sn 0.39722 0.39722 0.40615 1.00000
  S1 S 0.56669 0.56669 0.17820 1.00000
  S2 S 0.29772 0.29772 0.01217 1.00000
  S3 S 0.69657 0.69657 0.84087 1.00000
  S4 S 0.80553 0.80553 0.22778 1.00000
  S5 S 0.08019 0.08019 0.40812 1.00000
  S6 S 0.68615 0.68615 0.57369 1.00000
  S7 S 0.40688 0.40688 0.61865 1.00000
  S8 S 0.97569 0.97569 0.80105 1.00000
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