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Sm5Dy3Se8

Alexandria ALEX

Alex-ID: agm005712971 · Space group: R-3m (#166)

Basic Information

Formula
Sm5Dy3Se8
Alex-ID
agm005712971
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
400.78
ų
Cell a
8.2557
Å
Cell b
8.2557
Å
Cell c
8.2960
Å
α angle
60.16
°
β angle
60.16
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Dy3Se8
Sm
5.00 · 31.3%
Dy
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-1.7822
eV/atom
Corrected total energy
-93.8694
eV
Raw total energy
-93.8694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

SmDy4Se5 Sm4DySe5

Computed at

2023-06-30 16:15:17.707764

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: agm005712971).

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 agm005712971
data_agm005712971
_cell_length_a     8.25572
_cell_length_b     8.25572
_cell_length_c     8.29598
_cell_angle_alpha  60.16044
_cell_angle_beta   60.16045
_cell_angle_gamma  60.00000
_cell_volume       400.78488
_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
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.50000 0.00000 1.00000
  Sm5 Sm 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.25003 0.25003 0.74342 1.00000
  Se2 Se 0.25003 0.75651 0.74342 1.00000
  Se3 Se 0.75651 0.25003 0.74342 1.00000
  Se4 Se 0.75324 0.75324 0.74028 1.00000
  Se5 Se 0.74997 0.74997 0.25658 1.00000
  Se6 Se 0.74997 0.24349 0.25658 1.00000
  Se7 Se 0.24349 0.74997 0.25658 1.00000
  Se8 Se 0.24676 0.24676 0.25972 1.00000
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