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PmPaS3

Alexandria ALEX

Alex-ID: agm003710180 · Space group: R32 (#155)

Basic Information

Formula
PmPaS3
Alex-ID
agm003710180
Elements
3
Sites
10
Space group
R32 (#155)
Crystal system
trigonal
Volume
268.26
ų
Cell a
6.7279
Å
Cell b
6.7279
Å
Cell c
7.8688
Å
α angle
64.69
°
β angle
64.69
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPaS3
Pm
2.00 · 20.0%
Pa
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2353
eV/atom
Formation energy
-2.0337
eV/atom
Corrected total energy
-73.6005
eV
Raw total energy
-69.6197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
9.6792
Total magnetisation
3.3575
μB

Additional Information

Prototype ID

ABC3_3_spg155

Decomposition

Pa2S3 Pm2S3

Computed at

2022-04-18 00:58:24.548711

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: agm003710180).

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 agm003710180
data_agm003710180
_cell_length_a     6.72790
_cell_length_b     6.72790
_cell_length_c     7.86879
_cell_angle_alpha  64.69066
_cell_angle_beta   64.69066
_cell_angle_gamma  60.00000
_cell_volume       268.25608
_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 0.15242 0.15242 0.54275 1.00000
  Pm2 Pm 0.84758 0.84758 0.45725 1.00000
  Pa1 Pa 0.34153 0.34153 0.97540 1.00000
  Pa2 Pa 0.65847 0.65847 0.02460 1.00000
  S1 S 0.26603 0.94076 0.25072 1.00000
  S2 S 0.94076 0.54248 0.25072 1.00000
  S3 S 0.54248 0.26603 0.25072 1.00000
  S4 S 0.73397 0.45752 0.74928 1.00000
  S5 S 0.05924 0.73397 0.74928 1.00000
  S6 S 0.45752 0.05924 0.74928 1.00000
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