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Dy8CuSe4S3

Alexandria ALEX

Alex-ID: agm004719984 · Space group: R-3m (#166)

Basic Information

Formula
Dy8CuSe4S3
Alex-ID
agm004719984
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
365.27
ų
Cell a
7.9758
Å
Cell b
8.0727
Å
Cell c
7.9760
Å
α angle
119.61
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8CuSe4S3
Dy
8.00 · 50.0%
Cu
1.00 · 6.3%
Se
4.00 · 25.0%
S
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-1.7861
eV/atom
Corrected total energy
-95.9123
eV
Raw total energy
-93.9219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Dy2SeS DyCu Dy6CuSe5

Computed at

2023-02-05 11:49:21.653917

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: agm004719984).

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 agm004719984
data_agm004719984
_cell_length_a     7.97578
_cell_length_b     8.07269
_cell_length_c     7.97603
_cell_angle_alpha  119.60843
_cell_angle_beta   119.99895
_cell_angle_gamma  90.00000
_cell_volume       365.27156
_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 0.24267 0.73180 0.98915 1.00000
  Dy2 Dy 0.24266 0.73177 0.48531 1.00000
  Dy3 Dy 0.25762 0.27281 0.51524 1.00000
  Dy4 Dy 0.74648 0.73180 0.98915 1.00000
  Dy5 Dy 0.25352 0.26820 0.01085 1.00000
  Dy6 Dy 0.74238 0.72719 0.48476 1.00000
  Dy7 Dy 0.75734 0.26823 0.51469 1.00000
  Dy8 Dy 0.75733 0.26820 0.01085 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
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