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Pm8As5S3

Alexandria ALEX

Alex-ID: agm047129093 · Space group: R-3m (#166)

Basic Information

Formula
Pm8As5S3
Alex-ID
agm047129093
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
409.92
ų
Cell a
8.3309
Å
Cell b
8.3309
Å
Cell c
8.3309
Å
α angle
60.12
°
β angle
60.12
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8As5S3
Pm
8.00 · 50.0%
As
5.00 · 31.3%
S
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.8736
eV/atom
Corrected total energy
-103.6133
eV
Raw total energy
-101.6229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Pm3AsS2 Pm3As2S

Computed at

2025-03-07 19:23:53

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: agm047129093).

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 agm047129093
data_agm047129093
_cell_length_a     8.33088
_cell_length_b     8.33088
_cell_length_c     8.33088
_cell_angle_alpha  60.11622
_cell_angle_beta   60.11622
_cell_angle_gamma  60.11622
_cell_volume       409.92111
_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 0.75001 0.25072 0.75001 1.00000
  Pm2 Pm 0.25072 0.75001 0.75001 1.00000
  Pm3 Pm 0.74988 0.74988 0.74988 1.00000
  Pm4 Pm 0.75001 0.75001 0.25072 1.00000
  Pm5 Pm 0.24999 0.24999 0.74928 1.00000
  Pm6 Pm 0.25012 0.25012 0.25012 1.00000
  Pm7 Pm 0.74928 0.24999 0.24999 1.00000
  Pm8 Pm 0.24999 0.74928 0.24999 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.50000 0.00000 0.00000 1.00000
  As4 As 0.00000 0.50000 0.00000 1.00000
  As5 As 0.00000 0.00000 0.00000 1.00000
  S1 S 0.00000 0.50000 0.50000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
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