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Sc2(SnS)3

Alexandria ALEX

Alex-ID: agm009079099 · Space group: Immm (#71)

Basic Information

Formula
Sc2(SnS)3
Alex-ID
agm009079099
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
200.40
ų
Cell a
10.9656
Å
Cell b
10.9656
Å
Cell c
10.9656
Å
α angle
153.63
°
β angle
159.97
°
γ angle
33.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2(SnS)3
Sc
2.00 · 25.0%
Sn
3.00 · 37.5%
S
3.00 · 37.5%

Energy & Stability

Energy above hull
0.4579
eV/atom
Formation energy
-0.9895
eV/atom
Corrected total energy
-44.9697
eV
Raw total energy
-42.9793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0442
eV
DOS at Fermi level
4.8137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1478_spg71

Decomposition

Sc2S3 Sn

Computed at

2024-06-27 22:01:25.176141

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: agm009079099).

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 agm009079099
data_agm009079099
_cell_length_a     10.96558
_cell_length_b     10.96558
_cell_length_c     10.96558
_cell_angle_alpha  153.62797
_cell_angle_beta   159.97327
_cell_angle_gamma  33.33606
_cell_volume       200.40460
_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 0.28358 0.28358 0.00000 1.00000
  Sc2 Sc 0.71642 0.71642 0.00000 1.00000
  Sn1 Sn 0.90400 0.40400 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.09600 0.59600 0.50000 1.00000
  S1 S 0.29620 0.79620 0.50000 1.00000
  S2 S 0.70380 0.20380 0.50000 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
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