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SnPS3

Alexandria ALEX

Alex-ID: agm003205201 · Space group: C2/m (#12)

Basic Information

Formula
SnPS3
Alex-ID
agm003205201
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.94
ų
Cell a
7.0002
Å
Cell b
7.0002
Å
Cell c
7.5022
Å
α angle
82.22
°
β angle
82.22
°
γ angle
125.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnPS3
Sn
2.00 · 20.0%
P
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.7105
eV/atom
Corrected total energy
-50.6947
eV
Raw total energy
-46.7139
eV

Electronic Structure

Indirect band gap
1.1655
eV
Direct band gap
1.3257
eV
DOS at Fermi level
-0.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_86_spg12

Decomposition

SnPS3

Computed at

2021-12-03 23:19:45.572565

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: agm003205201).

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 agm003205201
data_agm003205201
_cell_length_a     7.00015
_cell_length_b     7.00015
_cell_length_c     7.50219
_cell_angle_alpha  82.22251
_cell_angle_beta   82.22251
_cell_angle_gamma  125.98857
_cell_volume       283.93970
_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
  Sn1 Sn 0.66113 0.33887 0.00000 1.00000
  Sn2 Sn 0.33887 0.66113 0.00000 1.00000
  P1 P 0.05300 0.05300 0.84270 1.00000
  P2 P 0.94700 0.94700 0.15730 1.00000
  S1 S 0.75928 0.75928 0.77375 1.00000
  S2 S 0.24072 0.24072 0.22625 1.00000
  S3 S 0.08801 0.36074 0.75343 1.00000
  S4 S 0.36074 0.08801 0.75343 1.00000
  S5 S 0.91199 0.63926 0.24657 1.00000
  S6 S 0.63926 0.91199 0.24657 1.00000
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