Dy3HfS20

Alexandria ALEX

Alex-ID: agm008244278 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Dy3HfS20

Alex-ID

agm008244278

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

636.66

Å³

Cell a

3.8843

Cell b

7.9544

Cell c

21.6177

α angle

86.30

β angle

83.05

γ angle

73.89

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy3HfS20

3.00 · 12.5%

1.00 · 4.2%

20.00 · 83.3%

Energy & Stability

Energy above hull

0.0990

eV/atom

Formation energy

-1.2333

eV/atom

Corrected total energy

-135.9121

Raw total energy

-122.6429

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

7.9904

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C20_6_spg1

Decomposition

HfS3 DyS9 Dy10S19

Computed at

2025-03-05 03:03:07.639320

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: agm008244278).

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 agm008244278
data_agm008244278
_cell_length_a     3.88428
_cell_length_b     7.95441
_cell_length_c     21.61767
_cell_angle_alpha  86.29632
_cell_angle_beta   83.05007
_cell_angle_gamma  73.89432
_cell_volume       636.65702
_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 0.84910 0.39813 0.49236 1.00000
  Dy2 Dy 0.98472 0.61504 0.22901 1.00000
  Dy3 Dy 0.08685 0.71063 0.75683 1.00000
  Hf1 Hf 0.45867 0.28603 0.00906 1.00000
  S1 S 0.03846 0.06809 0.04229 1.00000
  S2 S 0.44730 0.17733 0.53529 1.00000
  S3 S 0.43876 0.77441 0.15918 1.00000
  S4 S 0.50011 0.92774 0.71229 1.00000
  S5 S 0.09080 0.14012 0.94635 1.00000
  S6 S 0.49470 0.20516 0.43791 1.00000
  S7 S 0.33816 0.85267 0.25219 1.00000
  S8 S 0.44322 0.90379 0.81022 1.00000
  S9 S 0.60841 0.35294 0.25847 1.00000
  S10 S 0.77524 0.43026 0.76668 1.00000
  S11 S 0.77527 0.53469 0.00986 1.00000
  S12 S 0.18379 0.67753 0.48953 1.00000
  S13 S 0.27949 0.37062 0.12571 1.00000
  S14 S 0.22257 0.62874 0.63033 1.00000
  S15 S 0.66139 0.21903 0.17852 1.00000
  S16 S 0.71646 0.46082 0.62266 1.00000
  S17 S 0.54893 0.53781 0.92663 1.00000
  S18 S 0.16926 0.72333 0.39505 1.00000
  S19 S 0.90216 0.56688 0.36539 1.00000
  S20 S 0.98619 0.43823 0.84821 1.00000

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