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Pa2SnS6

Alexandria ALEX

Alex-ID: agm005663127 · Space group: C2/c (#15)

Basic Information

Formula
Pa2SnS6
Alex-ID
agm005663127
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
554.03
ų
Cell a
6.8746
Å
Cell b
9.1187
Å
Cell c
9.1188
Å
α angle
85.91
°
β angle
80.04
°
γ angle
80.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2SnS6
Pa
4.00 · 22.2%
Sn
2.00 · 11.1%
S
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-1.7147
eV/atom
Corrected total energy
-126.3943
eV
Raw total energy
-118.4328
eV

Electronic Structure

Indirect band gap
1.4755
eV
Direct band gap
1.5216
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_877_spg15

Decomposition

Pa2SnS6

Computed at

2023-07-09 18:19:27.825304

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: agm005663127).

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 agm005663127
data_agm005663127
_cell_length_a     6.87460
_cell_length_b     9.11875
_cell_length_c     9.11875
_cell_angle_alpha  85.90533
_cell_angle_beta   80.04167
_cell_angle_gamma  80.04162
_cell_volume       554.03147
_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 0.99632 0.84913 0.67471 1.00000
  Pa2 Pa 0.50368 0.32528 0.15087 1.00000
  Pa3 Pa 0.00368 0.15087 0.32529 1.00000
  Pa4 Pa 0.49632 0.67472 0.84913 1.00000
  Sn1 Sn 0.25000 0.39252 0.60748 1.00000
  Sn2 Sn 0.75000 0.60748 0.39252 1.00000
  S1 S 0.36333 0.68109 0.58326 1.00000
  S2 S 0.13667 0.41674 0.31891 1.00000
  S3 S 0.63667 0.31891 0.41674 1.00000
  S4 S 0.86333 0.58326 0.68109 1.00000
  S5 S 0.91482 0.88259 0.39986 1.00000
  S6 S 0.58518 0.60014 0.11741 1.00000
  S7 S 0.08518 0.11741 0.60014 1.00000
  S8 S 0.41482 0.39986 0.88259 1.00000
  S9 S 0.13097 0.80423 0.92498 1.00000
  S10 S 0.36903 0.07502 0.19577 1.00000
  S11 S 0.86903 0.19577 0.07502 1.00000
  S12 S 0.63097 0.92498 0.80423 1.00000
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