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Dy3Si3Au

Alexandria ALEX

Alex-ID: agm045307291 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Si3Au
Alex-ID
agm045307291
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.14
ų
Cell a
5.6950
Å
Cell b
5.6950
Å
Cell c
13.7522
Å
α angle
71.12
°
β angle
108.88
°
γ angle
135.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Si3Au
Dy
6.00 · 42.9%
Si
6.00 · 42.9%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.8116
eV/atom
Corrected total energy
-78.0776
eV
Raw total energy
-78.0776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0562
eV
DOS at Fermi level
6.2865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_2358_spg12

Decomposition

DySiAu DySi

Computed at

2025-03-07 12:42:07

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: agm045307291).

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 agm045307291
data_agm045307291
_cell_length_a     5.69501
_cell_length_b     5.69501
_cell_length_c     13.75221
_cell_angle_alpha  71.12148
_cell_angle_beta   108.87852
_cell_angle_gamma  135.65040
_cell_volume       292.13743
_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 0.52962 0.47038 0.37541 1.00000
  Dy2 Dy 0.47038 0.52962 0.62459 1.00000
  Dy3 Dy 0.25816 0.74184 0.77958 1.00000
  Dy4 Dy 0.74184 0.25816 0.22042 1.00000
  Dy5 Dy 0.39420 0.60580 0.07429 1.00000
  Dy6 Dy 0.60580 0.39420 0.92571 1.00000
  Si1 Si 0.87726 0.12274 0.45731 1.00000
  Si2 Si 0.12274 0.87726 0.54269 1.00000
  Si3 Si 0.10992 0.89008 0.07419 1.00000
  Si4 Si 0.89008 0.10992 0.92581 1.00000
  Si5 Si 0.97158 0.02842 0.77610 1.00000
  Si6 Si 0.02842 0.97158 0.22390 1.00000
  Au1 Au 0.75461 0.24539 0.60927 1.00000
  Au2 Au 0.24539 0.75461 0.39073 1.00000
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