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Dy6AlSi2

Alexandria ALEX

Alex-ID: agm005696401 · Space group: Immm (#71)

Basic Information

Formula
Dy6AlSi2
Alex-ID
agm005696401
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
462.97
ų
Cell a
8.4492
Å
Cell b
8.4492
Å
Cell c
8.4492
Å
α angle
105.94
°
β angle
110.75
°
γ angle
111.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6AlSi2
Dy
12.00 · 66.7%
Al
2.00 · 11.1%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.5056
eV/atom
Corrected total energy
-93.5280
eV
Raw total energy
-93.5280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
13.7563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Dy12Al5Si3 Dy5Si3 Dy

Computed at

2023-07-06 10:49:32.282547

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: agm005696401).

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 agm005696401
data_agm005696401
_cell_length_a     8.44920
_cell_length_b     8.44920
_cell_length_c     8.44920
_cell_angle_alpha  105.93785
_cell_angle_beta   110.74657
_cell_angle_gamma  111.78783
_cell_volume       462.97270
_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 0.54646 0.72848 0.81799 1.00000
  Dy2 Dy 0.45354 0.27152 0.18201 1.00000
  Dy3 Dy 0.08951 0.27152 0.81799 1.00000
  Dy4 Dy 0.91049 0.72848 0.18201 1.00000
  Dy5 Dy 0.79994 0.75682 0.55676 1.00000
  Dy6 Dy 0.20006 0.24318 0.44324 1.00000
  Dy7 Dy 0.20006 0.75682 0.95689 1.00000
  Dy8 Dy 0.79994 0.24318 0.04311 1.00000
  Dy9 Dy 0.70614 0.38392 0.67777 1.00000
  Dy10 Dy 0.29386 0.61608 0.32223 1.00000
  Dy11 Dy 0.29386 0.97163 0.67777 1.00000
  Dy12 Dy 0.70614 0.02837 0.32223 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.38351 0.88351 1.00000
  Si2 Si 0.50000 0.61649 0.11649 1.00000
  Si3 Si 0.63360 1.00000 0.63360 1.00000
  Si4 Si 0.36640 0.00000 0.36640 1.00000
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