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PaInS3

Alexandria ALEX

Alex-ID: agm005757834 · Space group: R-3m (#166)

Basic Information

Formula
PaInS3
Alex-ID
agm005757834
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
295.29
ų
Cell a
7.1258
Å
Cell b
7.1258
Å
Cell c
7.8751
Å
α angle
63.10
°
β angle
63.10
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaInS3
Pa
2.00 · 20.0%
In
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
-1.4990
eV/atom
Corrected total energy
-64.2912
eV
Raw total energy
-60.3105
eV

Electronic Structure

Indirect band gap
1.0117
eV
Direct band gap
1.0117
eV
DOS at Fermi level
-0.0038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5659_spg12

Decomposition

InS PaS2

Computed at

2023-07-05 22:43:44.264947

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: agm005757834).

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 agm005757834
data_agm005757834
_cell_length_a     7.12584
_cell_length_b     7.12584
_cell_length_c     7.87508
_cell_angle_alpha  63.10029
_cell_angle_beta   63.10028
_cell_angle_gamma  59.99999
_cell_volume       295.28954
_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 0.33791 0.33791 0.98626 1.00000
  Pa2 Pa 0.66209 0.66209 0.01374 1.00000
  In1 In 0.13604 0.13604 0.59189 1.00000
  In2 In 0.86396 0.86396 0.40811 1.00000
  S1 S 0.41256 0.92508 0.24886 1.00000
  S2 S 0.92508 0.41349 0.24886 1.00000
  S3 S 0.41349 0.41256 0.24886 1.00000
  S4 S 0.58744 0.58651 0.75114 1.00000
  S5 S 0.07492 0.58744 0.75114 1.00000
  S6 S 0.58651 0.07492 0.75114 1.00000
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