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DyAu3

Alexandria ALEX

Alex-ID: agm003263290 · Space group: Pmmn (#59)

Basic Information

Formula
DyAu3
Alex-ID
agm003263290
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
162.05
ų
Cell a
5.0145
Å
Cell b
5.1420
Å
Cell c
6.2847
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyAu3
Dy
2.00 · 25.0%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7205
eV/atom
Corrected total energy
-34.6358
eV
Raw total energy
-34.6358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0345
eV
DOS at Fermi level
2.4689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

DyAu3

Computed at

2021-12-06 12:43:28.281444

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: agm003263290).

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 agm003263290
data_agm003263290
_cell_length_a     5.01448
_cell_length_b     5.14196
_cell_length_c     6.28472
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.04684
_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 0.50000 0.65863 0.50000 1.00000
  Dy2 Dy 0.00000 0.34137 0.00000 1.00000
  Au1 Au 0.50000 0.16563 0.75535 1.00000
  Au2 Au 0.50000 0.16563 0.24465 1.00000
  Au3 Au 0.00000 0.83437 0.74465 1.00000
  Au4 Au 0.00000 0.83437 0.25535 1.00000
  Au5 Au 0.00000 0.32763 0.50000 1.00000
  Au6 Au 0.50000 0.67237 0.00000 1.00000
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