Cs3DyS3

Alexandria ALEX

Alex-ID: agm014181743 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula

Cs3DyS3

Alex-ID

agm014181743

Elements

Sites

Space group

Cmce (#64)

Crystal system

orthorhombic

Volume

1,144.13

Å³

Cell a

11.2527

Cell b

11.2527

Cell c

13.8922

α angle

90.00

β angle

90.00

γ angle

139.43

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs3DyS3

12.00 · 42.9%

4.00 · 14.3%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.0225

eV/atom

Formation energy

-1.7431

eV/atom

Corrected total energy

-127.0295

Raw total energy

-119.0679

Electronic Structure

Indirect band gap

2.6391

Direct band gap

2.6417

DOS at Fermi level

0.0000

Total magnetisation

0.0003

μB

Additional Information

Prototype ID

AB3C3_97_spg64

Decomposition

CsDyS2 Cs2S

Computed at

2025-03-13 01:55:30

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: agm014181743).

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 agm014181743
data_agm014181743
_cell_length_a     11.25266
_cell_length_b     11.25266
_cell_length_c     13.89219
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.42676
_cell_volume       1144.12836
_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
  Cs1 Cs 0.12093 0.12093 0.83483 1.00000
  Cs2 Cs 0.37907 0.37907 0.33483 1.00000
  Cs3 Cs 0.62093 0.62093 0.66517 1.00000
  Cs4 Cs 0.87907 0.87907 0.16517 1.00000
  Cs5 Cs 0.45118 0.81734 0.36559 1.00000
  Cs6 Cs 0.04882 0.68266 0.86559 1.00000
  Cs7 Cs 0.31734 0.95118 0.13441 1.00000
  Cs8 Cs 0.18266 0.54882 0.63441 1.00000
  Cs9 Cs 0.54882 0.18266 0.63441 1.00000
  Cs10 Cs 0.95118 0.31734 0.13441 1.00000
  Cs11 Cs 0.68266 0.04882 0.86559 1.00000
  Cs12 Cs 0.81734 0.45118 0.36559 1.00000
  Dy1 Dy 0.91294 0.08706 0.50000 1.00000
  Dy2 Dy 0.58706 0.41294 0.00000 1.00000
  Dy3 Dy 0.08706 0.91294 0.50000 1.00000
  Dy4 Dy 0.41294 0.58706 0.00000 1.00000
  S1 S 0.69158 0.69158 0.91438 1.00000
  S2 S 0.80842 0.80842 0.41438 1.00000
  S3 S 0.19158 0.19158 0.58562 1.00000
  S4 S 0.30842 0.30842 0.08562 1.00000
  S5 S 0.03237 0.33838 0.38467 1.00000
  S6 S 0.46763 0.16162 0.88467 1.00000
  S7 S 0.83838 0.53237 0.11533 1.00000
  S8 S 0.66162 0.96763 0.61533 1.00000
  S9 S 0.96763 0.66162 0.61533 1.00000
  S10 S 0.53237 0.83838 0.11533 1.00000
  S11 S 0.16162 0.46763 0.88467 1.00000
  S12 S 0.33838 0.03237 0.38467 1.00000

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