DyS7

Alexandria ALEX

Alex-ID: agm069734375 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

DyS7

Alex-ID

agm069734375

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

918.04

Å³

Cell a

5.5050

Cell b

10.1984

Cell c

17.5962

α angle

95.88

β angle

96.00

γ angle

109.18

Composition

Element Composition (atomic fraction)

Composition Info

Formula

DyS7

4.00 · 12.5%

28.00 · 87.5%

Energy & Stability

Energy above hull

0.1138

eV/atom

Formation energy

-1.0211

eV/atom

Corrected total energy

-166.6572

Raw total energy

-148.0803

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0410

DOS at Fermi level

13.7848

Total magnetisation

0.0061

μB

Additional Information

Prototype ID

AB7_281_spg2

Decomposition

Dy10S19 DyS9

Computed at

2025-03-01 06:12:28.550601

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: agm069734375).

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 agm069734375
data_agm069734375
_cell_length_a     5.50495
_cell_length_b     10.19840
_cell_length_c     17.59624
_cell_angle_alpha  95.87753
_cell_angle_beta   95.99984
_cell_angle_gamma  109.18206
_cell_volume       918.03754
_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 0.92439 0.27748 0.48361 1.00000
  Dy2 Dy 0.08005 0.72521 0.51680 1.00000
  Dy3 Dy 0.44658 0.78202 0.00860 1.00000
  Dy4 Dy 0.55072 0.21619 0.99118 1.00000
  S1 S 0.51782 0.52117 0.83101 1.00000
  S2 S 0.47923 0.47692 0.16863 1.00000
  S3 S 0.94247 0.56845 0.63099 1.00000
  S4 S 0.70085 0.99940 0.12861 1.00000
  S5 S 0.06172 0.43398 0.36938 1.00000
  S6 S 0.29661 0.99857 0.87086 1.00000
  S7 S 0.86546 0.91263 0.34066 1.00000
  S8 S 0.13746 0.08862 0.65959 1.00000
  S9 S 0.40351 0.21896 0.50720 1.00000
  S10 S 0.60114 0.78394 0.49348 1.00000
  S11 S 0.90597 0.71156 0.98857 1.00000
  S12 S 0.09129 0.28670 0.01102 1.00000
  S13 S 0.30481 0.04504 0.56325 1.00000
  S14 S 0.70027 0.95759 0.43715 1.00000
  S15 S 0.65830 0.99032 0.91676 1.00000
  S16 S 0.75889 0.47751 0.41956 1.00000
  S17 S 0.33916 0.00815 0.08295 1.00000
  S18 S 0.24563 0.52527 0.58084 1.00000
  S19 S 0.25373 0.48916 0.06952 1.00000
  S20 S 0.74371 0.50912 0.93012 1.00000
  S21 S 0.37292 0.19333 0.83899 1.00000
  S22 S 0.62328 0.80478 0.16079 1.00000
  S23 S 0.09164 0.77714 0.67251 1.00000
  S24 S 0.91210 0.22517 0.32806 1.00000
  S25 S 0.89540 0.18790 0.63149 1.00000
  S26 S 0.11044 0.81517 0.36914 1.00000
  S27 S 0.27408 0.61786 0.86232 1.00000
  S28 S 0.72343 0.38055 0.13732 1.00000

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