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Pm5Pa3S8

Alexandria ALEX

Alex-ID: agm005715313 · Space group: R-3m (#166)

Basic Information

Formula
Pm5Pa3S8
Alex-ID
agm005715313
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
356.31
ų
Cell a
7.9283
Å
Cell b
7.9283
Å
Cell c
7.9871
Å
α angle
60.24
°
β angle
60.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Pa3S8
Pm
5.00 · 31.3%
Pa
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-2.1727
eV/atom
Corrected total energy
-120.0317
eV
Raw total energy
-114.7240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.2812
Total magnetisation
1.8680
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

PmPa2S3 PmS

Computed at

2023-06-30 16:32:37.990939

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: agm005715313).

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 agm005715313
data_agm005715313
_cell_length_a     7.92833
_cell_length_b     7.92833
_cell_length_c     7.98710
_cell_angle_alpha  60.24314
_cell_angle_beta   60.24313
_cell_angle_gamma  60.00000
_cell_volume       356.30657
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.00000 0.50000 0.00000 1.00000
  Pm5 Pm 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  S1 S 0.24998 0.24998 0.74402 1.00000
  S2 S 0.24998 0.75601 0.74402 1.00000
  S3 S 0.75601 0.24998 0.74402 1.00000
  S4 S 0.75245 0.75245 0.74266 1.00000
  S5 S 0.75002 0.75002 0.25598 1.00000
  S6 S 0.75002 0.24399 0.25598 1.00000
  S7 S 0.24399 0.75002 0.25598 1.00000
  S8 S 0.24755 0.24755 0.25734 1.00000
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