Navigation

HEAS Data Platform · Materials Science Database

Sm(SnS2)2

Alexandria ALEX

Alex-ID: agm003453095 · Space group: Cmcm (#63)

Basic Information

Formula
Sm(SnS2)2
Alex-ID
agm003453095
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
340.90
ų
Cell a
3.8698
Å
Cell b
6.8900
Å
Cell c
13.3215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(SnS2)2
Sm
2.00 · 14.3%
Sn
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-1.3023
eV/atom
Corrected total energy
-76.7096
eV
Raw total energy
-71.4019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

SnS Sm2S3 SnS2

Computed at

2022-02-20 00:16:02.464772

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: agm003453095).

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 agm003453095
data_agm003453095
_cell_length_a     3.86980
_cell_length_b     6.89000
_cell_length_c     13.32151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.30957
_cell_volume       340.89660
_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
  Sm1 Sm 0.61516 0.23032 0.75000 1.00000
  Sm2 Sm 0.38484 0.76968 0.25000 1.00000
  Sn1 Sn 0.13131 0.26263 0.43307 1.00000
  Sn2 Sn 0.86869 0.73737 0.93307 1.00000
  Sn3 Sn 0.13131 0.26263 0.06693 1.00000
  Sn4 Sn 0.86869 0.73737 0.56693 1.00000
  S1 S 0.78300 0.56600 0.12413 1.00000
  S2 S 0.78300 0.56600 0.37587 1.00000
  S3 S 0.21700 0.43400 0.87587 1.00000
  S4 S 0.21700 0.43400 0.62413 1.00000
  S5 S 0.96459 0.92918 0.75000 1.00000
  S6 S 0.03541 0.07082 0.25000 1.00000
  S7 S 0.50000 0.00000 0.00000 1.00000
  S8 S 0.50000 0.00000 0.50000 1.00000
Get direct link