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Dy3SnSe2

Alexandria ALEX

Alex-ID: agm015504083 · Space group: C2/m (#12)

Basic Information

Formula
Dy3SnSe2
Alex-ID
agm015504083
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.23
ų
Cell a
7.2895
Å
Cell b
7.2895
Å
Cell c
7.2484
Å
α angle
80.39
°
β angle
99.61
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3SnSe2
Dy
6.00 · 50.0%
Sn
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-1.4200
eV/atom
Corrected total energy
-66.6309
eV
Raw total energy
-66.6309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
2.7088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

DySn2 Dy5Sn3Se Dy5Se6

Computed at

2025-04-15 09:23:10

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: agm015504083).

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 agm015504083
data_agm015504083
_cell_length_a     7.28951
_cell_length_b     7.28951
_cell_length_c     7.24840
_cell_angle_alpha  80.39301
_cell_angle_beta   99.60699
_cell_angle_gamma  59.94819
_cell_volume       314.23271
_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 0.08456 0.58529 0.75349 1.00000
  Dy2 Dy 0.24585 0.75415 0.24716 1.00000
  Dy3 Dy 0.91544 0.41471 0.24651 1.00000
  Dy4 Dy 0.58529 0.08456 0.24651 1.00000
  Dy5 Dy 0.41471 0.91544 0.75349 1.00000
  Dy6 Dy 0.75415 0.24585 0.75284 1.00000
  Sn1 Sn 0.33313 0.33313 0.50000 1.00000
  Sn2 Sn 0.66687 0.66687 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
  Se3 Se 0.83269 0.83269 0.00000 1.00000
  Se4 Se 0.16731 0.16731 0.00000 1.00000
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