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DyCuS2

Alexandria ALEX

Alex-ID: agm002181562 · Space group: P2_1/c (#14)

Basic Information

Formula
DyCuS2
Alex-ID
agm002181562
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
298.61
ų
Cell a
6.3568
Å
Cell b
6.7559
Å
Cell c
7.0074
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCuS2
S
8.00 · 50.0%
Cu
4.00 · 25.0%
Dy
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.6931
eV/atom
Corrected total energy
-95.1644
eV
Raw total energy
-89.8567
eV

Electronic Structure

Indirect band gap
1.1881
eV
Direct band gap
1.1881
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_563_spg14

Decomposition

DyCuS2

Computed at

2017-05-02 13:13:05

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: agm002181562).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002181562
data_agm002181562
_cell_length_a     6.35676
_cell_length_b     6.75587
_cell_length_c     7.00736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.11769
_cell_volume       298.61494
_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
  S1 S 0.92662 0.00250 0.72687 1.00000
  S2 S 0.07338 0.49750 0.22687 1.00000
  S3 S 0.07338 0.99750 0.27313 1.00000
  S4 S 0.92662 0.50250 0.77313 1.00000
  S5 S 0.59232 0.78136 0.11332 1.00000
  S6 S 0.59232 0.28136 0.38668 1.00000
  S7 S 0.40768 0.21864 0.88668 1.00000
  S8 S 0.40768 0.71864 0.61332 1.00000
  Cu1 Cu 0.57990 0.04786 0.66234 1.00000
  Cu2 Cu 0.42010 0.95214 0.33766 1.00000
  Cu3 Cu 0.42010 0.45214 0.16234 1.00000
  Cu4 Cu 0.57990 0.54786 0.83766 1.00000
  Dy1 Dy 0.19331 0.80024 0.95243 1.00000
  Dy2 Dy 0.80669 0.69976 0.45243 1.00000
  Dy3 Dy 0.80669 0.19976 0.04757 1.00000
  Dy4 Dy 0.19331 0.30024 0.54757 1.00000
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