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PmSnS4

Alexandria ALEX

Alex-ID: agm003744690 · Space group: P2_1/c (#14)

Basic Information

Formula
PmSnS4
Alex-ID
agm003744690
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
291.15
ų
Cell a
7.0082
Å
Cell b
6.9521
Å
Cell c
6.0187
Å
α angle
90.00
°
β angle
96.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSnS4
Pm
2.00 · 16.7%
Sn
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2858
eV/atom
Formation energy
-1.2201
eV/atom
Corrected total energy
-65.1674
eV
Raw total energy
-59.8597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1180_spg14

Decomposition

PmS2 SnS2

Computed at

2022-04-19 05:02:21.645704

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: agm003744690).

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 agm003744690
data_agm003744690
_cell_length_a     7.00823
_cell_length_b     6.95213
_cell_length_c     6.01866
_cell_angle_alpha  90.00000
_cell_angle_beta   96.85505
_cell_angle_gamma  90.00000
_cell_volume       291.14560
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.50000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  S1 S 0.85348 0.66730 0.16130 1.00000
  S2 S 0.64652 0.16730 0.83870 1.00000
  S3 S 0.25629 0.28818 0.30727 1.00000
  S4 S 0.24371 0.78818 0.69273 1.00000
  S5 S 0.14652 0.33270 0.83870 1.00000
  S6 S 0.35348 0.83270 0.16130 1.00000
  S7 S 0.74371 0.71182 0.69273 1.00000
  S8 S 0.75629 0.21182 0.30727 1.00000
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