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SrPa2SbS8

Alexandria ALEX

Alex-ID: agm004913232 · Space group: P2/m (#10)

Basic Information

Formula
SrPa2SbS8
Alex-ID
agm004913232
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
328.43
ų
Cell a
6.3802
Å
Cell b
6.1492
Å
Cell c
8.3775
Å
α angle
90.00
°
β angle
90.00
°
γ angle
87.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPa2SbS8
Sr
1.00 · 8.3%
Pa
2.00 · 16.7%
Sb
1.00 · 8.3%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-1.6374
eV/atom
Corrected total energy
-77.4771
eV
Raw total energy
-72.1694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_556_spg2

Decomposition

PaSbS4 Sr(PaS3)2 Sb2S3 SrS20

Computed at

2023-01-06 11:23:34.490229

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: agm004913232).

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 agm004913232
data_agm004913232
_cell_length_a     6.38023
_cell_length_b     6.14924
_cell_length_c     8.37751
_cell_angle_alpha  89.99839
_cell_angle_beta   89.99852
_cell_angle_gamma  87.77989
_cell_volume       328.43325
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50002 0.75227 1.00000
  Pa2 Pa 0.50000 0.49998 0.24773 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  S1 S 0.16626 0.75582 0.22445 1.00000
  S2 S 0.64994 0.72955 0.00001 1.00000
  S3 S 0.83378 0.24422 0.22445 1.00000
  S4 S 0.83374 0.24418 0.77555 1.00000
  S5 S 0.35006 0.27045 0.99999 1.00000
  S6 S 0.16622 0.75578 0.77555 1.00000
  S7 S 0.64179 0.71084 0.49999 1.00000
  S8 S 0.35821 0.28916 0.50001 1.00000
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