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Dy2SnS

Alexandria ALEX

Alex-ID: agm003636780 · Space group: R-3m (#166)

Basic Information

Formula
Dy2SnS
Alex-ID
agm003636780
Elements
3
Sites
4
Space group
R-3m (#166)
Crystal system
trigonal
Volume
99.24
ų
Cell a
3.8686
Å
Cell b
3.8686
Å
Cell c
7.9734
Å
α angle
90.03
°
β angle
104.02
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2SnS
Dy
2.00 · 50.0%
Sn
1.00 · 25.0%
S
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-1.4619
eV/atom
Corrected total energy
-23.1855
eV
Raw total energy
-22.5221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
1.8798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5_spg166

Decomposition

DySn Dy5S6 Dy10Sn6S

Computed at

2022-04-15 04:26:30.166769

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: agm003636780).

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 agm003636780
data_agm003636780
_cell_length_a     3.86864
_cell_length_b     3.86864
_cell_length_c     7.97338
_cell_angle_alpha  90.02936
_cell_angle_beta   104.02260
_cell_angle_gamma  119.97007
_cell_volume       99.24119
_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 0.52902 0.26420 0.79322 1.00000
  Dy2 Dy 0.47098 0.73579 0.20676 1.00000
  Sn1 Sn 0.00000 0.50000 0.50001 1.00000
  S1 S 0.00000 0.00000 0.00001 1.00000
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