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Dy(ScS2)2

Alexandria ALEX

Alex-ID: agm014919232 · Space group: Imma (#74)

Basic Information

Formula
Dy(ScS2)2
Alex-ID
agm014919232
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
302.25
ų
Cell a
7.5096
Å
Cell b
7.5096
Å
Cell c
7.5096
Å
α angle
120.02
°
β angle
118.70
°
γ angle
91.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(ScS2)2
Dy
2.00 · 14.3%
Sc
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-2.3689
eV/atom
Corrected total energy
-100.7179
eV
Raw total energy
-95.4102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3187_spg46

Decomposition

Sc5S6 Dy2S3 Sc3S4

Computed at

2025-01-19 09:05:32

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: agm014919232).

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 agm014919232
data_agm014919232
_cell_length_a     7.50964
_cell_length_b     7.50964
_cell_length_c     7.50964
_cell_angle_alpha  120.02025
_cell_angle_beta   118.69748
_cell_angle_gamma  91.11786
_cell_volume       302.25332
_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 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Sc3 Sc 0.50000 0.00000 0.00000 1.00000
  Sc4 Sc 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75003 0.24042 0.99039 1.00000
  S2 S 0.24997 0.24036 0.49039 1.00000
  S3 S 0.75003 0.75964 0.50961 1.00000
  S4 S 0.24997 0.75958 0.00961 1.00000
  S5 S 0.25921 0.24430 0.01491 1.00000
  S6 S 0.27061 0.75570 0.51491 1.00000
  S7 S 0.72939 0.24430 0.48509 1.00000
  S8 S 0.74079 0.75570 0.98509 1.00000
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