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Dy2YAlS6

Alexandria ALEX

Alex-ID: agm004957779 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Dy2YAlS6
Alex-ID
agm004957779
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
232.77
ų
Cell a
6.7278
Å
Cell b
6.7275
Å
Cell c
7.0962
Å
α angle
61.70
°
β angle
61.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2YAlS6
Dy
2.00 · 20.0%
Y
1.00 · 10.0%
Al
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
-2.1473
eV/atom
Corrected total energy
-65.6533
eV
Raw total energy
-61.6726
eV

Electronic Structure

Indirect band gap
2.1896
eV
Direct band gap
2.3848
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Dy3AlS6 Y3AlS6

Computed at

2022-07-17 18:42:11.529664

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: agm004957779).

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 agm004957779
data_agm004957779
_cell_length_a     6.72780
_cell_length_b     6.72753
_cell_length_c     7.09618
_cell_angle_alpha  61.69614
_cell_angle_beta   61.70309
_cell_angle_gamma  59.99686
_cell_volume       232.76583
_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 0.52288 0.52287 0.43144 1.00000
  Dy2 Dy 0.01995 0.01997 0.94010 1.00000
  Y1 Y 0.81597 0.81598 0.55208 1.00000
  Al1 Al 0.32058 0.32058 0.03816 1.00000
  S1 S 0.58249 0.21193 0.24755 1.00000
  S2 S 0.21182 0.95809 0.24760 1.00000
  S3 S 0.95813 0.58244 0.24767 1.00000
  S4 S 0.42578 0.68752 0.77014 1.00000
  S5 S 0.68744 0.11643 0.77030 1.00000
  S6 S 0.11654 0.42579 0.77016 1.00000
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