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Fe4Te3S

Alexandria ALEX

Alex-ID: agm005498447 · Space group: P4mm (#99)

Basic Information

Formula
Fe4Te3S
Alex-ID
agm005498447
Elements
3
Sites
8
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
174.40
ų
Cell a
3.6666
Å
Cell b
3.6666
Å
Cell c
12.9723
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Te3S
Fe
4.00 · 50.0%
Te
3.00 · 37.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-0.2363
eV/atom
Corrected total energy
-49.2940
eV
Raw total energy
-48.6305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
6.2819
Total magnetisation
4.9768
μB

Additional Information

Prototype ID

AB3C4_247_spg99

Decomposition

FeTe2 Fe FeS

Computed at

2023-03-19 04:53:56.571811

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: agm005498447).

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 agm005498447
data_agm005498447
_cell_length_a     3.66659
_cell_length_b     3.66659
_cell_length_c     12.97228
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.39803
_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 0.50000 0.00000 0.00486 1.00000
  Fe2 Fe 0.50000 0.00000 0.48469 1.00000
  Fe3 Fe 0.00000 0.50000 0.00486 1.00000
  Fe4 Fe 0.00000 0.50000 0.48469 1.00000
  Te1 Te 0.50000 0.50000 0.86119 1.00000
  Te2 Te 0.00000 0.00000 0.14827 1.00000
  Te3 Te 0.00000 0.00000 0.61376 1.00000
  S1 S 0.50000 0.50000 0.39769 1.00000
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