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PtSF

Alexandria ALEX

Alex-ID: agm005701751 · Space group: P1 (#1)

Basic Information

Formula
PtSF
Alex-ID
agm005701751
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
167.52
ų
Cell a
5.6681
Å
Cell b
6.1222
Å
Cell c
6.3701
Å
α angle
64.05
°
β angle
63.26
°
γ angle
62.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtSF
Pt
3.00 · 33.3%
S
3.00 · 33.3%
F
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2248
eV/atom
Formation energy
-1.0415
eV/atom
Corrected total energy
-44.2813
eV
Raw total energy
-42.2909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10201_spg146

Decomposition

PtS SF6 Pt

Computed at

2023-06-19 09:06:00.920936

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: agm005701751).

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 agm005701751
data_agm005701751
_cell_length_a     5.66811
_cell_length_b     6.12219
_cell_length_c     6.37011
_cell_angle_alpha  64.04502
_cell_angle_beta   63.26416
_cell_angle_gamma  62.45585
_cell_volume       167.52061
_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
  Pt1 Pt 0.89131 0.92989 0.22494 1.00000
  Pt2 Pt 0.66590 0.66742 0.01621 1.00000
  Pt3 Pt 0.33906 0.31983 0.01659 1.00000
  S1 S 0.55128 0.29846 0.26672 1.00000
  S2 S 0.27888 0.92205 0.25120 1.00000
  S3 S 0.93249 0.53563 0.26731 1.00000
  F1 F 0.05829 0.43927 0.80485 1.00000
  F2 F 0.69450 0.06303 0.79386 1.00000
  F3 F 0.43949 0.67562 0.80472 1.00000
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