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Dy3Si4Au7

Alexandria ALEX

Alex-ID: agm005696536 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Si4Au7
Alex-ID
agm005696536
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.58
ų
Cell a
4.3074
Å
Cell b
8.2596
Å
Cell c
8.3839
Å
α angle
69.77
°
β angle
75.11
°
γ angle
74.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Si4Au7
Dy
3.00 · 21.4%
Si
4.00 · 28.6%
Au
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.5864
eV/atom
Corrected total energy
-66.6549
eV
Raw total energy
-66.6549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1155
eV
DOS at Fermi level
5.5461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Dy(SiAu)2 DyAu3

Computed at

2023-06-29 17:20:45.849422

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: agm005696536).

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 agm005696536
data_agm005696536
_cell_length_a     4.30737
_cell_length_b     8.25962
_cell_length_c     8.38388
_cell_angle_alpha  69.76962
_cell_angle_beta   75.11474
_cell_angle_gamma  74.88550
_cell_volume       265.57747
_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 0.31416 0.18686 0.18482 1.00000
  Dy2 Dy 0.68584 0.81314 0.81518 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66402 0.44924 0.22271 1.00000
  Si2 Si 0.33598 0.55076 0.77729 1.00000
  Si3 Si 0.88033 0.90166 0.33768 1.00000
  Si4 Si 0.11967 0.09834 0.66232 1.00000
  Au1 Au 0.31679 0.82921 0.53722 1.00000
  Au2 Au 0.49385 0.22439 0.78792 1.00000
  Au3 Au 0.84253 0.40171 0.91323 1.00000
  Au4 Au 0.68321 0.17079 0.46278 1.00000
  Au5 Au 0.15747 0.59829 0.08677 1.00000
  Au6 Au 0.00000 0.00000 0.00000 1.00000
  Au7 Au 0.50615 0.77561 0.21208 1.00000
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