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Dy3Zn8Au3

Alexandria ALEX

Alex-ID: agm005683787 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Zn8Au3
Alex-ID
agm005683787
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.40
ų
Cell a
4.3137
Å
Cell b
8.1739
Å
Cell c
8.3737
Å
α angle
68.33
°
β angle
75.07
°
γ angle
74.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Zn8Au3
Dy
3.00 · 21.4%
Zn
8.00 · 57.1%
Au
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.4684
eV/atom
Corrected total energy
-40.4269
eV
Raw total energy
-40.4269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
6.4624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Dy3Zn6Au5 DyZnAu Dy2Zn17

Computed at

2023-06-29 11:41:46.240849

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: agm005683787).

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 agm005683787
data_agm005683787
_cell_length_a     4.31370
_cell_length_b     8.17393
_cell_length_c     8.37373
_cell_angle_alpha  68.32810
_cell_angle_beta   75.07387
_cell_angle_gamma  74.70021
_cell_volume       260.40423
_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 0.29754 0.70805 0.69688 1.00000
  Dy2 Dy 0.70246 0.29195 0.30312 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.13542 0.14313 0.58604 1.00000
  Zn2 Zn 0.86458 0.85687 0.41396 1.00000
  Zn3 Zn 0.86323 0.42641 0.84712 1.00000
  Zn4 Zn 0.13677 0.57359 0.15288 1.00000
  Zn5 Zn 0.49790 0.69169 0.31251 1.00000
  Zn6 Zn 0.50210 0.30831 0.68749 1.00000
  Zn7 Zn 0.33452 0.01868 0.31229 1.00000
  Zn8 Zn 0.66548 0.98132 0.68771 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.65678 0.71058 0.97587 1.00000
  Au3 Au 0.34322 0.28942 0.02413 1.00000
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