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Pm8P5S3

Alexandria ALEX

Alex-ID: agm044889761 · Space group: R-3m (#166)

Basic Information

Formula
Pm8P5S3
Alex-ID
agm044889761
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
390.00
ų
Cell a
8.2012
Å
Cell b
8.2012
Å
Cell c
8.2012
Å
α angle
59.99
°
β angle
59.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8P5S3
Pm
8.00 · 50.0%
P
5.00 · 31.3%
S
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.9298
eV/atom
Corrected total energy
-108.3137
eV
Raw total energy
-106.3233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Pm3P2S Pm2PS

Computed at

2025-01-06 20:53:18

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: agm044889761).

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 agm044889761
data_agm044889761
_cell_length_a     8.20119
_cell_length_b     8.20119
_cell_length_c     8.20119
_cell_angle_alpha  59.99486
_cell_angle_beta   59.99486
_cell_angle_gamma  59.99486
_cell_volume       390.00065
_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 0.75409 0.25000 0.25000 1.00000
  Pm2 Pm 0.25000 0.75409 0.25000 1.00000
  Pm3 Pm 0.24753 0.24753 0.24753 1.00000
  Pm4 Pm 0.25000 0.25000 0.75409 1.00000
  Pm5 Pm 0.75000 0.75000 0.24591 1.00000
  Pm6 Pm 0.75247 0.75247 0.75247 1.00000
  Pm7 Pm 0.75000 0.24591 0.75000 1.00000
  Pm8 Pm 0.24591 0.75000 0.75000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.00000 0.50000 1.00000
  P4 P 0.00000 0.50000 0.00000 1.00000
  P5 P 0.50000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
  S2 S 0.00000 0.50000 0.50000 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
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