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Dy4Sb3Se

Alexandria ALEX

Alex-ID: agm017602213 · Space group: R-3m (#166)

Basic Information

Formula
Dy4Sb3Se
Alex-ID
agm017602213
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
227.28
ų
Cell a
14.2337
Å
Cell b
14.2337
Å
Cell c
14.2337
Å
α angle
17.49
°
β angle
17.49
°
γ angle
17.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Sb3Se
Dy
4.00 · 50.0%
Sb
3.00 · 37.5%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-1.2890
eV/atom
Corrected total energy
-44.5848
eV
Raw total energy
-44.5848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_34_spg156

Decomposition

Dy4Sb3Se

Computed at

2025-07-01 11:54:09

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: agm017602213).

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 agm017602213
data_agm017602213
_cell_length_a     14.23369
_cell_length_b     14.23369
_cell_length_c     14.23369
_cell_angle_alpha  17.48844
_cell_angle_beta   17.48844
_cell_angle_gamma  17.48844
_cell_volume       227.28387
_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 0.37262 0.37262 0.37262 1.00000
  Dy2 Dy 0.12413 0.12413 0.12413 1.00000
  Dy3 Dy 0.62738 0.62738 0.62738 1.00000
  Dy4 Dy 0.87587 0.87587 0.87587 1.00000
  Sb1 Sb 0.25264 0.25264 0.25264 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
  Sb3 Sb 0.74736 0.74736 0.74736 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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