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Dy3SbS2

Alexandria ALEX

Alex-ID: agm005804253 · Space group: Imma (#74)

Basic Information

Formula
Dy3SbS2
Alex-ID
agm005804253
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
333.67
ų
Cell a
8.6805
Å
Cell b
7.7748
Å
Cell c
7.7748
Å
α angle
54.89
°
β angle
56.07
°
γ angle
56.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3SbS2
Dy
6.00 · 50.0%
Sb
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4044
eV/atom
Formation energy
-1.5192
eV/atom
Corrected total energy
-70.6069
eV
Raw total energy
-67.9531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
7.5379
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2C3_1011_spg74

Decomposition

DySb DyS

Computed at

2023-08-25 03:20:26.768954

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: agm005804253).

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 agm005804253
data_agm005804253
_cell_length_a     8.68045
_cell_length_b     7.77484
_cell_length_c     7.77484
_cell_angle_alpha  54.88559
_cell_angle_beta   56.06583
_cell_angle_gamma  56.06583
_cell_volume       333.67110
_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 1.00000 0.72898 0.27102 1.00000
  Dy2 Dy 0.00000 0.27102 0.72898 1.00000
  Dy3 Dy 0.50000 0.77102 0.22898 1.00000
  Dy4 Dy 0.50000 0.00000 0.50000 1.00000
  Dy5 Dy 0.50000 0.50000 0.00000 1.00000
  Dy6 Dy 0.50000 0.22898 0.77102 1.00000
  Sb1 Sb 0.18611 0.25000 0.25000 1.00000
  Sb2 Sb 0.81389 0.75000 0.75000 1.00000
  S1 S 0.26351 0.94310 0.94310 1.00000
  S2 S 0.35029 0.44310 0.44310 1.00000
  S3 S 0.64971 0.55690 0.55690 1.00000
  S4 S 0.73649 0.05690 0.05690 1.00000
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