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Dy6CS3N2

Alexandria ALEX

Alex-ID: agm030474222 · Space group: C2/m (#12)

Basic Information

Formula
Dy6CS3N2
Alex-ID
agm030474222
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.97
ų
Cell a
8.4062
Å
Cell b
8.4062
Å
Cell c
7.5615
Å
α angle
74.32
°
β angle
105.68
°
γ angle
154.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6CS3N2
Dy
6.00 · 50.0%
C
1.00 · 8.3%
S
3.00 · 25.0%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-1.9147
eV/atom
Corrected total energy
-88.1102
eV
Raw total energy
-86.1198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0364
eV
DOS at Fermi level
2.1195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Dy3SN2 Dy3CS2

Computed at

2025-02-28 11:55:43

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: agm030474222).

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 agm030474222
data_agm030474222
_cell_length_a     8.40621
_cell_length_b     8.40621
_cell_length_c     7.56146
_cell_angle_alpha  74.32118
_cell_angle_beta   105.67882
_cell_angle_gamma  154.87886
_cell_volume       217.97148
_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 0.65770 0.34230 0.10405 1.00000
  Dy2 Dy 0.32433 0.67567 0.43817 1.00000
  Dy3 Dy 0.34230 0.65770 0.89595 1.00000
  Dy4 Dy 0.99191 0.00809 0.77099 1.00000
  Dy5 Dy 0.00809 0.99191 0.22901 1.00000
  Dy6 Dy 0.67567 0.32433 0.56183 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.16726 0.83274 0.83246 1.00000
  S3 S 0.83274 0.16726 0.16754 1.00000
  N1 N 0.16911 0.83089 0.33769 1.00000
  N2 N 0.83089 0.16911 0.66231 1.00000
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