Navigation

HEAS Data Platform · Materials Science Database

Pm8Pt6S

Alexandria ALEX

Alex-ID: agm072906010 · Space group: R-3 (#148)

Basic Information

Formula
Pm8Pt6S
Alex-ID
agm072906010
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
391.05
ų
Cell a
7.7046
Å
Cell b
7.7046
Å
Cell c
7.7046
Å
α angle
70.09
°
β angle
70.09
°
γ angle
70.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Pt6S
Pm
8.00 · 53.3%
Pt
6.00 · 40.0%
S
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-1.1635
eV/atom
Corrected total energy
-96.1126
eV
Raw total energy
-95.4491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Pm5Pt3 PmPt PmS

Computed at

2024-10-11 20:04:23.068296

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: agm072906010).

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 agm072906010
data_agm072906010
_cell_length_a     7.70460
_cell_length_b     7.70460
_cell_length_c     7.70460
_cell_angle_alpha  70.09038
_cell_angle_beta   70.09038
_cell_angle_gamma  70.09038
_cell_volume       391.05229
_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 0.67220 0.67220 0.67220 1.00000
  Pm2 Pm 0.32780 0.32780 0.32780 1.00000
  Pm3 Pm 0.17819 0.64563 0.88754 1.00000
  Pm4 Pm 0.64563 0.88754 0.17819 1.00000
  Pm5 Pm 0.88754 0.17819 0.64563 1.00000
  Pm6 Pm 0.82181 0.35437 0.11246 1.00000
  Pm7 Pm 0.35437 0.11246 0.82181 1.00000
  Pm8 Pm 0.11246 0.82181 0.35437 1.00000
  Pt1 Pt 0.93494 0.53553 0.32124 1.00000
  Pt2 Pt 0.53553 0.32124 0.93494 1.00000
  Pt3 Pt 0.32124 0.93494 0.53553 1.00000
  Pt4 Pt 0.06506 0.46447 0.67876 1.00000
  Pt5 Pt 0.46447 0.67876 0.06506 1.00000
  Pt6 Pt 0.67876 0.06506 0.46447 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
Get direct link