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PtS2

Alexandria ALEX

Alex-ID: agm002181925 · Space group: Fd-3m (#227)

Basic Information

Formula
PtS2
Alex-ID
agm002181925
Elements
2
Sites
12
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
258.13
ų
Cell a
7.1466
Å
Cell b
7.1466
Å
Cell c
7.1475
Å
α angle
60.00
°
β angle
59.99
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtS2
S
8.00 · 66.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.7809
eV/atom
Corrected total energy
-66.7431
eV
Raw total energy
-61.4354
eV

Electronic Structure

Indirect band gap
1.2956
eV
Direct band gap
1.3273
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_113_spg109

Decomposition

PtS2

Computed at

2018-06-18 04:03:43

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: agm002181925).

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 agm002181925
data_agm002181925
_cell_length_a     7.14660
_cell_length_b     7.14655
_cell_length_c     7.14748
_cell_angle_alpha  59.99943
_cell_angle_beta   59.99405
_cell_angle_gamma  60.00962
_cell_volume       258.13352
_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
  S1 S 0.71176 0.76280 0.26271 1.00000
  S2 S 0.26280 0.21178 0.26275 1.00000
  S3 S 0.26271 0.76269 0.26285 1.00000
  S4 S 0.26267 0.76270 0.71181 1.00000
  S5 S 0.73718 0.78819 0.73731 1.00000
  S6 S 0.28822 0.23717 0.73734 1.00000
  S7 S 0.73731 0.23726 0.28826 1.00000
  S8 S 0.73727 0.23731 0.73722 1.00000
  Pt1 Pt 0.49999 0.49998 0.50002 1.00000
  Pt2 Pt 0.99998 0.99999 0.50004 1.00000
  Pt3 Pt 0.49997 0.00001 0.00004 1.00000
  Pt4 Pt 0.50000 0.99996 0.50006 1.00000
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