Dy3FeS20

Alexandria ALEX

Alex-ID: agm008244228 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Dy3FeS20

Alex-ID

agm008244228

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

633.61

Å³

Cell a

4.0364

Cell b

6.8780

Cell c

23.2893

α angle

85.31

β angle

89.01

γ angle

79.50

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy3FeS20

3.00 · 12.5%

1.00 · 4.2%

20.00 · 83.3%

Energy & Stability

Energy above hull

0.1392

eV/atom

Formation energy

-1.0499

eV/atom

Corrected total energy

-130.0205

Raw total energy

-116.7512

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0001

DOS at Fermi level

8.9130

Total magnetisation

2.7168

μB

Additional Information

Prototype ID

AB3C20_1_spg38

Decomposition

Dy10S19 DyS9 FeS2

Computed at

2024-12-14 23:38:18

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: agm008244228).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008244228
data_agm008244228
_cell_length_a     4.03641
_cell_length_b     6.87802
_cell_length_c     23.28932
_cell_angle_alpha  85.30922
_cell_angle_beta   89.01424
_cell_angle_gamma  79.49704
_cell_volume       633.60589
_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 0.53068 0.65347 0.51044 1.00000
  Dy2 Dy 0.70857 0.39932 0.75074 1.00000
  Dy3 Dy 0.97139 0.46593 0.24956 1.00000
  Fe1 Fe 0.73935 0.60715 0.01170 1.00000
  S1 S 0.95933 0.81525 0.95358 1.00000
  S2 S 0.96252 0.89612 0.46963 1.00000
  S3 S 0.23857 0.15675 0.81208 1.00000
  S4 S 0.53399 0.22808 0.29613 1.00000
  S5 S 0.18418 0.78091 0.03222 1.00000
  S6 S 0.96117 0.86005 0.55938 1.00000
  S7 S 0.29646 0.13790 0.72535 1.00000
  S8 S 0.45901 0.16005 0.21371 1.00000
  S9 S 0.12515 0.67185 0.72126 1.00000
  S10 S 0.39183 0.75153 0.23306 1.00000
  S11 S 0.32493 0.22850 0.99113 1.00000
  S12 S 0.12646 0.35238 0.51152 1.00000
  S13 S 0.55122 0.43971 0.94794 1.00000
  S14 S 0.57841 0.51451 0.39666 1.00000
  S15 S 0.16528 0.61351 0.80866 1.00000
  S16 S 0.93133 0.64406 0.35504 1.00000
  S17 S 0.04096 0.33198 0.05870 1.00000
  S18 S 0.08922 0.27295 0.59753 1.00000
  S19 S 0.68096 0.45035 0.62698 1.00000
  S20 S 0.44904 0.56767 0.16702 1.00000

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