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Dy6C2S3O

Alexandria ALEX

Alex-ID: agm045100431 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Dy6C2S3O
Alex-ID
agm045100431
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.05
ų
Cell a
6.3747
Å
Cell b
6.3747
Å
Cell c
6.6265
Å
α angle
80.81
°
β angle
99.19
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6C2S3O
Dy
6.00 · 50.0%
C
2.00 · 16.7%
S
3.00 · 25.0%
O
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-1.9335
eV/atom
Corrected total energy
-86.6122
eV
Raw total energy
-83.9195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
2.3507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_594_spg8

Decomposition

Dy3CO2 Dy3CS2

Computed at

2024-12-08 04:47:57

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: agm045100431).

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 agm045100431
data_agm045100431
_cell_length_a     6.37472
_cell_length_b     6.37472
_cell_length_c     6.62648
_cell_angle_alpha  80.80848
_cell_angle_beta   99.19152
_cell_angle_gamma  60.02740
_cell_volume       221.05472
_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 0.41035 0.92864 0.71448 1.00000
  Dy2 Dy 0.26825 0.73175 0.28542 1.00000
  Dy3 Dy 0.58965 0.07136 0.28552 1.00000
  Dy4 Dy 0.07136 0.58965 0.71448 1.00000
  Dy5 Dy 0.73175 0.26825 0.71458 1.00000
  Dy6 Dy 0.92864 0.41035 0.28552 1.00000
  C1 C 0.33315 0.33315 0.50000 1.00000
  C2 C 0.66685 0.66685 0.50000 1.00000
  S1 S 0.16618 0.16618 0.00000 1.00000
  S2 S 0.83382 0.83382 0.00000 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
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