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Dy3Zn6Au5

Alexandria ALEX

Alex-ID: agm017126675 · Space group: Immm (#71)

Basic Information

Formula
Dy3Zn6Au5
Alex-ID
agm017126675
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
268.55
ų
Cell a
8.3834
Å
Cell b
8.3834
Å
Cell c
8.3834
Å
α angle
151.19
°
β angle
105.30
°
γ angle
81.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Zn6Au5
Dy
3.00 · 21.4%
Zn
6.00 · 42.9%
Au
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5541
eV/atom
Corrected total energy
-45.6243
eV
Raw total energy
-45.6243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
4.0178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_4_spg71

Decomposition

Dy3Zn6Au5

Computed at

2024-08-24 23:44:35.934487

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: agm017126675).

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 agm017126675
data_agm017126675
_cell_length_a     8.38343
_cell_length_b     8.38343
_cell_length_c     8.38343
_cell_angle_alpha  151.19133
_cell_angle_beta   105.30256
_cell_angle_gamma  81.94349
_cell_volume       268.55058
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.70427 0.70427 0.00000 1.00000
  Dy3 Dy 0.29573 0.29573 0.00000 1.00000
  Zn1 Zn 0.31989 0.50000 0.81989 1.00000
  Zn2 Zn 0.68011 0.50000 0.18011 1.00000
  Zn3 Zn 0.57176 0.86106 0.71070 1.00000
  Zn4 Zn 0.42824 0.13894 0.28930 1.00000
  Zn5 Zn 0.15036 0.86106 0.28930 1.00000
  Zn6 Zn 0.84964 0.13894 0.71070 1.00000
  Au1 Au 0.28869 0.65161 0.63708 1.00000
  Au2 Au 0.71131 0.34839 0.36292 1.00000
  Au3 Au 0.01452 0.65161 0.36292 1.00000
  Au4 Au 0.98548 0.34839 0.63708 1.00000
  Au5 Au 0.50000 0.00000 0.50000 1.00000
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