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Dy2Zn3Au4

Alexandria ALEX

Alex-ID: agm003335546 · Space group: Cmce (#64)

Basic Information

Formula
Dy2Zn3Au4
Alex-ID
agm003335546
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
351.49
ų
Cell a
5.7195
Å
Cell b
8.0344
Å
Cell c
8.1660
Å
α angle
90.00
°
β angle
110.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Zn3Au4
Dy
4.00 · 22.2%
Zn
6.00 · 33.3%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.5682
eV/atom
Corrected total energy
-62.5315
eV
Raw total energy
-62.5315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0926
eV
DOS at Fermi level
9.4046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

DyZn3Au2 DyAu2

Computed at

2022-01-30 07:33:19.303465

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: agm003335546).

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 agm003335546
data_agm003335546
_cell_length_a     5.71954
_cell_length_b     8.03438
_cell_length_c     8.16599
_cell_angle_alpha  90.00000
_cell_angle_beta   110.49985
_cell_angle_gamma  90.00000
_cell_volume       351.48758
_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 0.11366 0.58725 0.22732 1.00000
  Dy2 Dy 0.88634 0.41275 0.77268 1.00000
  Dy3 Dy 0.38634 0.08725 0.77268 1.00000
  Dy4 Dy 0.61366 0.91275 0.22732 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.52635 0.75000 0.55269 1.00000
  Zn4 Zn 0.97365 0.25000 0.44731 1.00000
  Zn5 Zn 0.47365 0.25000 0.44731 1.00000
  Zn6 Zn 0.02635 0.75000 0.55269 1.00000
  Au1 Au 0.70036 0.75000 0.90072 1.00000
  Au2 Au 0.79964 0.25000 0.09928 1.00000
  Au3 Au 0.29964 0.25000 0.09928 1.00000
  Au4 Au 0.20036 0.75000 0.90072 1.00000
  Au5 Au 0.18344 0.96899 0.36689 1.00000
  Au6 Au 0.81656 0.03101 0.63311 1.00000
  Au7 Au 0.31656 0.46899 0.63311 1.00000
  Au8 Au 0.68344 0.53101 0.36689 1.00000
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