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Dy(Sn3Se4)2

Alexandria ALEX

Alex-ID: agm072895820 · Space group: R-3 (#148)

Basic Information

Formula
Dy(Sn3Se4)2
Alex-ID
agm072895820
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
470.67
ų
Cell a
7.9390
Å
Cell b
7.9390
Å
Cell c
7.9390
Å
α angle
77.79
°
β angle
77.79
°
γ angle
77.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Sn3Se4)2
Dy
1.00 · 6.7%
Sn
6.00 · 40.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
-0.5677
eV/atom
Corrected total energy
-65.0606
eV
Raw total energy
-65.0606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

SnSe2 SnSe Dy2Se3

Computed at

2024-10-07 07:11:08.878792

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: agm072895820).

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 agm072895820
data_agm072895820
_cell_length_a     7.93898
_cell_length_b     7.93898
_cell_length_c     7.93898
_cell_angle_alpha  77.79420
_cell_angle_beta   77.79420
_cell_angle_gamma  77.79420
_cell_volume       470.67099
_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 0.00000 0.00000 1.00000
  Sn1 Sn 0.13123 0.62969 0.37556 1.00000
  Sn2 Sn 0.37556 0.13123 0.62969 1.00000
  Sn3 Sn 0.62969 0.37556 0.13123 1.00000
  Sn4 Sn 0.86877 0.37031 0.62444 1.00000
  Sn5 Sn 0.62444 0.86877 0.37031 1.00000
  Sn6 Sn 0.37031 0.62444 0.86877 1.00000
  Se1 Se 0.30118 0.30118 0.30118 1.00000
  Se2 Se 0.69882 0.69882 0.69882 1.00000
  Se3 Se 0.83356 0.11937 0.32723 1.00000
  Se4 Se 0.32723 0.83356 0.11937 1.00000
  Se5 Se 0.11937 0.32723 0.83356 1.00000
  Se6 Se 0.16644 0.88063 0.67277 1.00000
  Se7 Se 0.67277 0.16644 0.88063 1.00000
  Se8 Se 0.88063 0.67277 0.16644 1.00000
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