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Yb4FeS7

Alexandria ALEX

Alex-ID: agm005289588 · Space group: Cm (#8)

Basic Information

Formula
Yb4FeS7
Alex-ID
agm005289588
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
251.55
ų
Cell a
6.8092
Å
Cell b
6.8092
Å
Cell c
10.3934
Å
α angle
76.85
°
β angle
76.85
°
γ angle
32.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb4FeS7
Yb
4.00 · 33.3%
Fe
1.00 · 8.3%
S
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1611
eV/atom
Formation energy
-1.7910
eV/atom
Corrected total energy
-64.9513
eV
Raw total energy
-60.3071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
63.8594
Total magnetisation
-1.1571
μB

Additional Information

Prototype ID

AB4C7_25_spg8

Decomposition

YbS2 FeS2 YbS

Computed at

2023-05-06 15:29:11.366841

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: agm005289588).

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 agm005289588
data_agm005289588
_cell_length_a     6.80919
_cell_length_b     6.80919
_cell_length_c     10.39342
_cell_angle_alpha  76.84930
_cell_angle_beta   76.84930
_cell_angle_gamma  32.50118
_cell_volume       251.55304
_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 0.70072 0.70072 0.19690 1.00000
  Yb2 Yb 0.29977 0.29977 0.76968 1.00000
  Yb3 Yb 0.01925 0.01925 0.01020 1.00000
  Yb4 Yb 0.08220 0.08220 0.54908 1.00000
  Fe1 Fe 0.88465 0.88465 0.41815 1.00000
  S1 S 0.72693 0.72693 0.58470 1.00000
  S2 S 0.32437 0.32437 0.32645 1.00000
  S3 S 0.36007 0.36007 0.11029 1.00000
  S4 S 0.66978 0.66978 0.94561 1.00000
  S5 S 0.04903 0.04903 0.27260 1.00000
  S6 S 0.94714 0.94714 0.79244 1.00000
  S7 S 0.43609 0.43609 0.52390 1.00000
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