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Sc2SnS4

Alexandria ALEX

Alex-ID: agm003453085 · Space group: Cmcm (#63)

Basic Information

Formula
Sc2SnS4
Alex-ID
agm003453085
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
302.35
ų
Cell a
3.7637
Å
Cell b
6.5067
Å
Cell c
12.8977
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2SnS4
Sc
4.00 · 28.6%
Sn
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-1.8425
eV/atom
Corrected total energy
-92.1467
eV
Raw total energy
-86.8391
eV

Electronic Structure

Indirect band gap
0.5552
eV
Direct band gap
1.0534
eV
DOS at Fermi level
-0.0132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

SnS Sc2S3

Computed at

2022-02-20 00:09:05.124765

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: agm003453085).

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 agm003453085
data_agm003453085
_cell_length_a     3.76367
_cell_length_b     6.50670
_cell_length_c     12.89769
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.81097
_cell_volume       302.35472
_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 0.13859 0.27719 0.43735 1.00000
  Sc2 Sc 0.86141 0.72281 0.93735 1.00000
  Sc3 Sc 0.13859 0.27719 0.06265 1.00000
  Sc4 Sc 0.86141 0.72281 0.56265 1.00000
  Sn1 Sn 0.59360 0.18720 0.75000 1.00000
  Sn2 Sn 0.40640 0.81280 0.25000 1.00000
  S1 S 0.76660 0.53319 0.11256 1.00000
  S2 S 0.76660 0.53319 0.38744 1.00000
  S3 S 0.23340 0.46681 0.88744 1.00000
  S4 S 0.23340 0.46681 0.61256 1.00000
  S5 S 0.93871 0.87743 0.75000 1.00000
  S6 S 0.06129 0.12257 0.25000 1.00000
  S7 S 0.50000 0.00000 0.00000 1.00000
  S8 S 0.50000 0.00000 0.50000 1.00000
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