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Pa4SnS10

Alexandria ALEX

Alex-ID: agm022569002 · Space group: I4/m (#87)

Basic Information

Formula
Pa4SnS10
Alex-ID
agm022569002
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
345.35
ų
Cell a
7.9668
Å
Cell b
7.9668
Å
Cell c
10.2828
Å
α angle
49.92
°
β angle
130.08
°
γ angle
131.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4SnS10
Pa
4.00 · 26.7%
Sn
1.00 · 6.7%
S
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8643
eV/atom
Corrected total energy
-111.4163
eV
Raw total energy
-104.7817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
15.1220
Total magnetisation
2.2093
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Pa4SnS10

Computed at

2025-03-02 03:45:33

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: agm022569002).

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 agm022569002
data_agm022569002
_cell_length_a     7.96676
_cell_length_b     7.96676
_cell_length_c     10.28284
_cell_angle_alpha  49.91601
_cell_angle_beta   130.08399
_cell_angle_gamma  131.67918
_cell_volume       345.34694
_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
  Pa1 Pa 0.39871 0.60129 0.09990 1.00000
  Pa2 Pa 0.79888 0.20112 0.69754 1.00000
  Pa3 Pa 0.20112 0.79888 0.30246 1.00000
  Pa4 Pa 0.60129 0.39871 0.90010 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  S1 S 0.24963 0.24963 0.00000 1.00000
  S2 S 0.64234 0.84435 0.60476 1.00000
  S3 S 0.05014 0.46181 0.19317 1.00000
  S4 S 0.46181 0.05014 0.80683 1.00000
  S5 S 0.84435 0.64234 0.39524 1.00000
  S6 S 0.35766 0.15565 0.39524 1.00000
  S7 S 0.75037 0.75037 0.00000 1.00000
  S8 S 0.15565 0.35766 0.60476 1.00000
  S9 S 0.53819 0.94986 0.19317 1.00000
  S10 S 0.94986 0.53819 0.80683 1.00000
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