DyIn(SnSe2)3

Alexandria ALEX

Alex-ID: agm071551561 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

DyIn(SnSe2)3

Alex-ID

agm071551561

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,564.12

Å³

Cell a

11.6080

Cell b

11.6080

Cell c

11.6080

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

DyIn(SnSe2)3

4.00 · 9.1%

12.00 · 27.3%

24.00 · 54.5%

Energy & Stability

Energy above hull

0.0589

eV/atom

Formation energy

-0.7234

eV/atom

Corrected total energy

-193.1312

Raw total energy

-193.1312

Electronic Structure

Indirect band gap

0.5736

Direct band gap

0.8069

DOS at Fermi level

-0.5824

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC3D6_57_spg198

Decomposition

In2Se3 Dy2Se3 SnSe

Computed at

2024-09-10 12:09:37.157384

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: agm071551561).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071551561
data_agm071551561
_cell_length_a     11.60798
_cell_length_b     11.60798
_cell_length_c     11.60798
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1564.12027
_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 0.62500 0.62500 0.62500 1.00000
  Dy2 Dy 0.87500 0.37500 0.12500 1.00000
  Dy3 Dy 0.37500 0.12500 0.87500 1.00000
  Dy4 Dy 0.12500 0.87500 0.37500 1.00000
  In1 In 0.12500 0.12500 0.12500 1.00000
  In2 In 0.37500 0.87500 0.62500 1.00000
  In3 In 0.87500 0.62500 0.37500 1.00000
  In4 In 0.62500 0.37500 0.87500 1.00000
  Sn1 Sn 0.62500 0.12962 0.12038 1.00000
  Sn2 Sn 0.87500 0.87038 0.62038 1.00000
  Sn3 Sn 0.37500 0.62962 0.37962 1.00000
  Sn4 Sn 0.12500 0.37038 0.87962 1.00000
  Sn5 Sn 0.12038 0.62500 0.12962 1.00000
  Sn6 Sn 0.62038 0.87500 0.87038 1.00000
  Sn7 Sn 0.37962 0.37500 0.62962 1.00000
  Sn8 Sn 0.87962 0.12500 0.37038 1.00000
  Sn9 Sn 0.12962 0.12038 0.62500 1.00000
  Sn10 Sn 0.87038 0.62038 0.87500 1.00000
  Sn11 Sn 0.62962 0.37962 0.37500 1.00000
  Sn12 Sn 0.37038 0.87962 0.12500 1.00000
  Se1 Se 0.38608 0.87456 0.86743 1.00000
  Se2 Se 0.11392 0.12544 0.36743 1.00000
  Se3 Se 0.61392 0.37456 0.63257 1.00000
  Se4 Se 0.88608 0.62544 0.13257 1.00000
  Se5 Se 0.86743 0.38608 0.87456 1.00000
  Se6 Se 0.36743 0.11392 0.12544 1.00000
  Se7 Se 0.63257 0.61392 0.37456 1.00000
  Se8 Se 0.13257 0.88608 0.62544 1.00000
  Se9 Se 0.87456 0.86743 0.38608 1.00000
  Se10 Se 0.12544 0.36743 0.11392 1.00000
  Se11 Se 0.37456 0.63257 0.61392 1.00000
  Se12 Se 0.62544 0.13257 0.88608 1.00000
  Se13 Se 0.12456 0.13608 0.88257 1.00000
  Se14 Se 0.37544 0.86392 0.38257 1.00000
  Se15 Se 0.62456 0.36392 0.11743 1.00000
  Se16 Se 0.87544 0.63608 0.61743 1.00000
  Se17 Se 0.63608 0.61743 0.87544 1.00000
  Se18 Se 0.36392 0.11743 0.62456 1.00000
  Se19 Se 0.86392 0.38257 0.37544 1.00000
  Se20 Se 0.13608 0.88257 0.12456 1.00000
  Se21 Se 0.11743 0.62456 0.36392 1.00000
  Se22 Se 0.61743 0.87544 0.63608 1.00000
  Se23 Se 0.88257 0.12456 0.13608 1.00000
  Se24 Se 0.38257 0.37544 0.86392 1.00000

Get direct link