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Dy8C3S5

Alexandria ALEX

Alex-ID: agm044692618 · Space group: R-3m (#166)

Basic Information

Formula
Dy8C3S5
Alex-ID
agm044692618
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
312.36
ų
Cell a
7.6870
Å
Cell b
7.6870
Å
Cell c
7.6870
Å
α angle
58.80
°
β angle
58.80
°
γ angle
58.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8C3S5
Dy
8.00 · 50.0%
C
3.00 · 18.8%
S
5.00 · 31.3%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.7010
eV/atom
Corrected total energy
-112.3550
eV
Raw total energy
-109.0377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0666
eV
DOS at Fermi level
3.2530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Dy2CS Dy3CS2

Computed at

2024-11-07 00:13:07.223625

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: agm044692618).

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 agm044692618
data_agm044692618
_cell_length_a     7.68701
_cell_length_b     7.68701
_cell_length_c     7.68701
_cell_angle_alpha  58.79634
_cell_angle_beta   58.79634
_cell_angle_gamma  58.79634
_cell_volume       312.35786
_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 0.75031 0.27857 0.75031 1.00000
  Dy2 Dy 0.75031 0.75031 0.27857 1.00000
  Dy3 Dy 0.73822 0.73822 0.73822 1.00000
  Dy4 Dy 0.27857 0.75031 0.75031 1.00000
  Dy5 Dy 0.72143 0.24969 0.24969 1.00000
  Dy6 Dy 0.26178 0.26178 0.26178 1.00000
  Dy7 Dy 0.24969 0.24969 0.72143 1.00000
  Dy8 Dy 0.24969 0.72143 0.24969 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.50000 1.00000
  C3 C 0.00000 0.50000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.50000 0.00000 0.00000 1.00000
  S3 S 0.00000 0.00000 0.50000 1.00000
  S4 S 0.00000 0.50000 0.00000 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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