Navigation

HEAS Data Platform · Materials Science Database

Dy4FeS7

Alexandria ALEX

Alex-ID: agm005285966 · Space group: Cm (#8)

Basic Information

Formula
Dy4FeS7
Alex-ID
agm005285966
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
244.07
ų
Cell a
6.4891
Å
Cell b
6.4891
Å
Cell c
10.6199
Å
α angle
78.79
°
β angle
78.79
°
γ angle
33.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4FeS7
Dy
4.00 · 33.3%
Fe
1.00 · 8.3%
S
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1569
eV/atom
Formation energy
-2.0570
eV/atom
Corrected total energy
-80.4532
eV
Raw total energy
-75.8090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
3.6599
Total magnetisation
0.1161
μB

Additional Information

Prototype ID

AB4C7_25_spg8

Decomposition

FeS Dy2S3

Computed at

2023-05-06 11:17:02.873558

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: agm005285966).

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 agm005285966
data_agm005285966
_cell_length_a     6.48906
_cell_length_b     6.48906
_cell_length_c     10.61993
_cell_angle_alpha  78.78889
_cell_angle_beta   78.78889
_cell_angle_gamma  33.87754
_cell_volume       244.06573
_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
  Dy1 Dy 0.71739 0.71739 0.20004 1.00000
  Dy2 Dy 0.31285 0.31285 0.78301 1.00000
  Dy3 Dy 0.01118 0.01118 0.01400 1.00000
  Dy4 Dy 0.09363 0.09363 0.53085 1.00000
  Fe1 Fe 0.87119 0.87119 0.43476 1.00000
  S1 S 0.72908 0.72908 0.61850 1.00000
  S2 S 0.28880 0.28880 0.35709 1.00000
  S3 S 0.35332 0.35332 0.04828 1.00000
  S4 S 0.66805 0.66805 0.94772 1.00000
  S5 S 0.04585 0.04585 0.26516 1.00000
  S6 S 0.97066 0.97066 0.77619 1.00000
  S7 S 0.43799 0.43799 0.52440 1.00000
Get direct link