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Yb3Fe3S8

Alexandria ALEX

Alex-ID: agm005247016 · Space group: R-3m (#166)

Basic Information

Formula
Yb3Fe3S8
Alex-ID
agm005247016
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
297.24
ų
Cell a
7.5001
Å
Cell b
7.5001
Å
Cell c
7.5001
Å
α angle
59.84
°
β angle
59.84
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb3Fe3S8
Yb
3.00 · 21.4%
Fe
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2661
eV/atom
Formation energy
-1.3283
eV/atom
Corrected total energy
-81.5815
eV
Raw total energy
-76.2738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.3412
Total magnetisation
10.7426
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

FeS FeS2 YbS

Computed at

2023-05-06 21:27:04.673553

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: agm005247016).

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 agm005247016
data_agm005247016
_cell_length_a     7.50010
_cell_length_b     7.50010
_cell_length_c     7.50010
_cell_angle_alpha  59.84026
_cell_angle_beta   59.84026
_cell_angle_gamma  59.84026
_cell_volume       297.24123
_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
  Yb1 Yb 0.50000 0.00000 0.50000 1.00000
  Yb2 Yb 0.50000 0.50000 0.00000 1.00000
  Yb3 Yb 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.12599 0.12599 0.12599 1.00000
  Fe2 Fe 0.87401 0.87401 0.87401 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  S1 S 0.24644 0.24644 0.24644 1.00000
  S2 S 0.26608 0.74787 0.26608 1.00000
  S3 S 0.26608 0.26608 0.74787 1.00000
  S4 S 0.74787 0.26608 0.26608 1.00000
  S5 S 0.75356 0.75356 0.75356 1.00000
  S6 S 0.73392 0.25213 0.73392 1.00000
  S7 S 0.73392 0.73392 0.25213 1.00000
  S8 S 0.25213 0.73392 0.73392 1.00000
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