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Dy2AlS

Alexandria ALEX

Alex-ID: agm005757096 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Dy2AlS
Alex-ID
agm005757096
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
183.75
ų
Cell a
4.1480
Å
Cell b
3.9525
Å
Cell c
11.3806
Å
α angle
100.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2AlS
Dy
4.00 · 50.0%
Al
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.3699
eV/atom
Corrected total energy
-45.1203
eV
Raw total energy
-43.7934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
3.5021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

DyAl Dy7AlS5 DyAl2

Computed at

2023-07-11 18:52:30.611306

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: agm005757096).

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 agm005757096
data_agm005757096
_cell_length_a     4.14799
_cell_length_b     3.95254
_cell_length_c     11.38056
_cell_angle_alpha  100.00028
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       183.75044
_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 0.75000 0.68491 0.36982 1.00000
  Dy2 Dy 0.25000 0.31509 0.63018 1.00000
  Dy3 Dy 0.75000 0.92633 0.85266 1.00000
  Dy4 Dy 0.25000 0.07367 0.14734 1.00000
  Al1 Al 0.25000 0.46267 0.92534 1.00000
  Al2 Al 0.75000 0.53733 0.07466 1.00000
  S1 S 0.25000 0.19423 0.38845 1.00000
  S2 S 0.75000 0.80577 0.61155 1.00000
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