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Sm2SnS4

Alexandria ALEX

Alex-ID: agm003446972 · Space group: P2_1/m (#11)

Basic Information

Formula
Sm2SnS4
Alex-ID
agm003446972
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
446.79
ų
Cell a
8.7052
Å
Cell b
7.0922
Å
Cell c
7.4333
Å
α angle
90.00
°
β angle
103.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2SnS4
Sm
4.00 · 28.6%
Sn
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1777
eV/atom
Formation energy
-1.8078
eV/atom
Corrected total energy
-85.2280
eV
Raw total energy
-79.9203
eV

Electronic Structure

Indirect band gap
1.0798
eV
Direct band gap
1.0930
eV
DOS at Fermi level
-0.0080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1203_spg11

Decomposition

SnS Sm2S3

Computed at

2022-02-20 00:34:14.301737

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: agm003446972).

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 agm003446972
data_agm003446972
_cell_length_a     8.70517
_cell_length_b     7.09219
_cell_length_c     7.43330
_cell_angle_alpha  90.00000
_cell_angle_beta   103.20238
_cell_angle_gamma  90.00000
_cell_volume       446.79269
_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 0.62948 0.75000 0.03505 1.00000
  Sm2 Sm 0.37052 0.25000 0.96495 1.00000
  Sm3 Sm 0.36755 0.25000 0.46549 1.00000
  Sm4 Sm 0.63245 0.75000 0.53451 1.00000
  Sn1 Sn 0.07979 0.75000 0.16882 1.00000
  Sn2 Sn 0.92021 0.25000 0.83118 1.00000
  S1 S 0.48987 0.50464 0.24984 1.00000
  S2 S 0.88269 0.75000 0.85617 1.00000
  S3 S 0.11731 0.25000 0.14383 1.00000
  S4 S 0.48987 0.99536 0.24984 1.00000
  S5 S 0.13016 0.25000 0.65298 1.00000
  S6 S 0.51013 0.00464 0.75016 1.00000
  S7 S 0.51013 0.49536 0.75016 1.00000
  S8 S 0.86984 0.75000 0.34702 1.00000
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