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SmDy3Se4

Alexandria ALEX

Alex-ID: agm006015490 · Space group: R-3m (#166)

Basic Information

Formula
SmDy3Se4
Alex-ID
agm006015490
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.94
ų
Cell a
4.0930
Å
Cell b
4.0930
Å
Cell c
13.6424
Å
α angle
81.37
°
β angle
81.37
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy3Se4
Se
4.00 · 50.0%
Sm
1.00 · 12.5%
Dy
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.7606
eV/atom
Corrected total energy
-46.5818
eV
Raw total energy
-46.5818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

SmDy4Se5 Sm4DySe5

Computed at

2023-10-05 12:48:52.373047

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: agm006015490).

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 agm006015490
data_agm006015490
_cell_length_a     4.09303
_cell_length_b     4.09303
_cell_length_c     13.64236
_cell_angle_alpha  81.37240
_cell_angle_beta   81.37240
_cell_angle_gamma  60.00000
_cell_volume       194.93692
_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
  Se1 Se 0.62285 0.62285 0.13144 1.00000
  Se2 Se 0.87444 0.87444 0.37669 1.00000
  Se3 Se 0.37715 0.37715 0.86856 1.00000
  Se4 Se 0.12556 0.12556 0.62331 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.75094 0.75094 0.74717 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.24906 0.24906 0.25283 1.00000
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