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Fe2PtS6

Alexandria ALEX

Alex-ID: agm002312331 · Space group: C2/m (#12)

Basic Information

Formula
Fe2PtS6
Alex-ID
agm002312331
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.31
ų
Cell a
3.2057
Å
Cell b
6.7914
Å
Cell c
8.6681
Å
α angle
82.05
°
β angle
79.31
°
γ angle
76.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2PtS6
S
6.00 · 66.7%
Fe
2.00 · 22.2%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3010
eV/atom
Formation energy
-0.5923
eV/atom
Corrected total energy
-53.1089
eV
Raw total energy
-49.1281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
2.0353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_101_spg12

Decomposition

FeS2 PtS2

Computed at

2019-01-06 19:32:15

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: agm002312331).

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 agm002312331
data_agm002312331
_cell_length_a     3.20571
_cell_length_b     6.79143
_cell_length_c     8.66808
_cell_angle_alpha  82.05421
_cell_angle_beta   79.31492
_cell_angle_gamma  76.34085
_cell_volume       179.31490
_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 0.69958 0.20532 0.39468 1.00000
  S2 S 0.03734 0.17736 0.74861 1.00000
  S3 S 0.96266 0.82264 0.25139 1.00000
  S4 S 0.30042 0.79468 0.60532 1.00000
  S5 S 0.77794 0.29207 0.15044 1.00000
  S6 S 0.22206 0.70793 0.84956 1.00000
  Fe1 Fe 0.33985 0.06150 0.25787 1.00000
  Fe2 Fe 0.66015 0.93850 0.74213 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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