Navigation

HEAS Data Platform · Materials Science Database

Dy(CuS)3

Alexandria ALEX

Alex-ID: agm003215744 · Space group: R-3 (#148)

Basic Information

Formula
Dy(CuS)3
Alex-ID
agm003215744
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
247.33
ų
Cell a
7.4492
Å
Cell b
7.4492
Å
Cell c
7.4492
Å
α angle
53.43
°
β angle
53.43
°
γ angle
53.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(CuS)3
Dy
2.00 · 14.3%
Cu
6.00 · 42.9%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.1155
eV/atom
Corrected total energy
-74.5482
eV
Raw total energy
-70.5675
eV

Electronic Structure

Indirect band gap
1.2723
eV
Direct band gap
1.2723
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_11_spg148

Decomposition

Cu3S2 DyCuS2 Cu

Computed at

2021-12-05 21:45:52.884744

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: agm003215744).

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 agm003215744
data_agm003215744
_cell_length_a     7.44921
_cell_length_b     7.44921
_cell_length_c     7.44922
_cell_angle_alpha  53.42796
_cell_angle_beta   53.42796
_cell_angle_gamma  53.42797
_cell_volume       247.33161
_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 0.83359 0.83359 0.83359 1.00000
  Dy2 Dy 0.16641 0.16641 0.16641 1.00000
  Cu1 Cu 0.96405 0.62290 0.28190 1.00000
  Cu2 Cu 0.28190 0.96405 0.62290 1.00000
  Cu3 Cu 0.62290 0.28190 0.96405 1.00000
  Cu4 Cu 0.37710 0.71810 0.03595 1.00000
  Cu5 Cu 0.71810 0.03595 0.37710 1.00000
  Cu6 Cu 0.03595 0.37710 0.71810 1.00000
  S1 S 0.74745 0.41725 0.08425 1.00000
  S2 S 0.41725 0.08425 0.74745 1.00000
  S3 S 0.08425 0.74745 0.41725 1.00000
  S4 S 0.91575 0.25255 0.58275 1.00000
  S5 S 0.58275 0.91575 0.25255 1.00000
  S6 S 0.25255 0.58275 0.91575 1.00000
Get direct link