Dy3TiS20

Alexandria ALEX

Alex-ID: agm008244171 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Dy3TiS20

Alex-ID

agm008244171

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

667.24

Å³

Cell a

3.8878

Cell b

8.4849

Cell c

21.3301

α angle

85.71

β angle

99.73

γ angle

105.72

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy3TiS20

3.00 · 12.5%

1.00 · 4.2%

20.00 · 83.3%

Energy & Stability

Energy above hull

0.0835

eV/atom

Formation energy

-1.2113

eV/atom

Corrected total energy

-133.3256

Raw total energy

-120.0564

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

10.1443

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C20_4_spg1

Decomposition

Dy10S19 Ti2S9 DyS9

Computed at

2024-04-24 13:49:33.462861

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: agm008244171).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008244171
data_agm008244171
_cell_length_a     3.88779
_cell_length_b     8.48486
_cell_length_c     21.33011
_cell_angle_alpha  85.71165
_cell_angle_beta   99.73275
_cell_angle_gamma  105.72142
_cell_volume       667.24204
_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 0.82503 0.56188 0.48073 1.00000
  Dy2 Dy 0.52441 0.35108 0.22231 1.00000
  Dy3 Dy 0.56439 0.36165 0.76897 1.00000
  Ti1 Ti 0.47254 0.73160 0.01583 1.00000
  S1 S 0.08921 0.89123 0.05926 1.00000
  S2 S 0.48266 0.77607 0.51413 1.00000
  S3 S 0.87251 0.20647 0.15380 1.00000
  S4 S 0.91496 0.14294 0.73794 1.00000
  S5 S 0.01747 0.88448 0.96050 1.00000
  S6 S 0.36714 0.73229 0.41662 1.00000
  S7 S 0.91551 0.12572 0.24935 1.00000
  S8 S 0.03242 0.19441 0.83470 1.00000
  S9 S 0.20839 0.58872 0.25769 1.00000
  S10 S 0.23836 0.61504 0.75920 1.00000
  S11 S 0.59838 0.47644 0.99965 1.00000
  S12 S 0.17428 0.30204 0.49221 1.00000
  S13 S 0.41384 0.58347 0.11657 1.00000
  S14 S 0.45763 0.38114 0.63582 1.00000
  S15 S 0.37353 0.74185 0.18278 1.00000
  S16 S 0.92132 0.53389 0.61523 1.00000
  S17 S 0.27725 0.54809 0.92314 1.00000
  S18 S 0.00020 0.24142 0.39859 1.00000
  S19 S 0.67335 0.38199 0.36046 1.00000
  S20 S 0.58522 0.64611 0.84450 1.00000

Get direct link