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Fe7Pt4S3

Alexandria ALEX

Alex-ID: agm008528544 · Space group: C2/m (#12)

Basic Information

Formula
Fe7Pt4S3
Alex-ID
agm008528544
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.65
ų
Cell a
6.3368
Å
Cell b
6.3368
Å
Cell c
9.9732
Å
α angle
52.22
°
β angle
52.22
°
γ angle
40.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe7Pt4S3
Fe
7.00 · 50.0%
Pt
4.00 · 28.6%
S
3.00 · 21.4%

Energy & Stability

Energy above hull
0.3919
eV/atom
Formation energy
-0.0875
eV/atom
Corrected total energy
-97.1980
eV
Raw total energy
-95.2077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
10.6766
Total magnetisation
18.7759
μB

Additional Information

Prototype ID

A3B4C7_114_spg12

Decomposition

FePt FeS

Computed at

2024-06-27 21:04:50.199444

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: agm008528544).

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 agm008528544
data_agm008528544
_cell_length_a     6.33679
_cell_length_b     6.33679
_cell_length_c     9.97315
_cell_angle_alpha  52.21765
_cell_angle_beta   52.21765
_cell_angle_gamma  40.12870
_cell_volume       195.64525
_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
  Fe1 Fe 0.87718 0.87718 0.55098 1.00000
  Fe2 Fe 0.35301 0.35301 0.14843 1.00000
  Fe3 Fe 0.72305 0.72305 0.17356 1.00000
  Fe4 Fe 0.12282 0.12282 0.44902 1.00000
  Fe5 Fe 0.27695 0.27695 0.82644 1.00000
  Fe6 Fe 0.00000 0.00000 0.00000 1.00000
  Fe7 Fe 0.64699 0.64699 0.85157 1.00000
  Pt1 Pt 0.91247 0.91247 0.80395 1.00000
  Pt2 Pt 0.08753 0.08753 0.19605 1.00000
  Pt3 Pt 0.22243 0.22243 0.61560 1.00000
  Pt4 Pt 0.77757 0.77757 0.38440 1.00000
  S1 S 0.44889 0.44889 0.87585 1.00000
  S2 S 0.55111 0.55111 0.12415 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
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