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In2FeS4

Alexandria ALEX

Alex-ID: agm005241735 · Space group: Fd-3m (#227)

Basic Information

Formula
In2FeS4
Alex-ID
agm005241735
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
303.28
ų
Cell a
7.5414
Å
Cell b
7.5414
Å
Cell c
7.5414
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2FeS4
In
4.00 · 28.6%
Fe
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
-0.8192
eV/atom
Corrected total energy
-72.4922
eV
Raw total energy
-67.1845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0627
eV
DOS at Fermi level
5.7805
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

In2S3 FeS

Computed at

2023-05-06 20:46:14.112880

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: agm005241735).

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 agm005241735
data_agm005241735
_cell_length_a     7.54144
_cell_length_b     7.54144
_cell_length_c     7.54144
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       303.28294
_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
  In1 In 0.12500 0.62500 0.12500 1.00000
  In2 In 0.12500 0.12500 0.12500 1.00000
  In3 In 0.12500 0.12500 0.62500 1.00000
  In4 In 0.62500 0.12500 0.12500 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.75000 0.75000 0.75000 1.00000
  S1 S 0.37381 0.37381 0.37381 1.00000
  S2 S 0.87619 0.37144 0.87619 1.00000
  S3 S 0.37144 0.87619 0.87619 1.00000
  S4 S 0.87619 0.87619 0.37144 1.00000
  S5 S 0.87856 0.37381 0.37381 1.00000
  S6 S 0.37381 0.37381 0.87856 1.00000
  S7 S 0.87619 0.87619 0.87619 1.00000
  S8 S 0.37381 0.87856 0.37381 1.00000
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