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Dy6Al2S

Alexandria ALEX

Alex-ID: agm012201456 · Space group: Fm-3m (#225)

Basic Information

Formula
Dy6Al2S
Alex-ID
agm012201456
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
244.51
ų
Cell a
7.0189
Å
Cell b
7.0189
Å
Cell c
7.0189
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Al2S
Dy
6.00 · 66.7%
Al
2.00 · 22.2%
S
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1786
eV/atom
Formation energy
-0.5347
eV/atom
Corrected total energy
-44.0533
eV
Raw total energy
-43.3898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1069
eV
DOS at Fermi level
6.8958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_322_spg12

Decomposition

Dy7AlS5 Dy2Al Dy

Computed at

2024-05-28 05:47:04.585152

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: agm012201456).

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 agm012201456
data_agm012201456
_cell_length_a     7.01889
_cell_length_b     7.01889
_cell_length_c     7.01889
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       244.50685
_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 0.25777 0.74223 0.74223 1.00000
  Dy2 Dy 0.74223 0.74223 0.25777 1.00000
  Dy3 Dy 0.25777 0.25777 0.74223 1.00000
  Dy4 Dy 0.74223 0.25777 0.74223 1.00000
  Dy5 Dy 0.25777 0.74223 0.25777 1.00000
  Dy6 Dy 0.74223 0.25777 0.25777 1.00000
  Al1 Al 0.75000 0.75000 0.75000 1.00000
  Al2 Al 0.25000 0.25000 0.25000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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