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DyAg2Au

Alexandria ALEX

Alex-ID: agm005654638 · Space group: I4/mmm (#139)

Basic Information

Formula
DyAg2Au
Alex-ID
agm005654638
Elements
3
Sites
16
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
324.87
ų
Cell a
8.7182
Å
Cell b
6.1034
Å
Cell c
6.1055
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyAg2Au
Dy
4.00 · 25.0%
Ag
8.00 · 50.0%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-0.3891
eV/atom
Corrected total energy
-60.5602
eV
Raw total energy
-60.5602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
7.5207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6432_spg69

Decomposition

Dy14Ag51 Dy3(AgAu2)2 Ag

Computed at

2023-07-14 14:52:00.469269

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: agm005654638).

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 agm005654638
data_agm005654638
_cell_length_a     8.71818
_cell_length_b     6.10336
_cell_length_c     6.10546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.87273
_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 0.93744 0.24999 0.99989 1.00000
  Dy2 Dy 0.43744 0.75001 0.00011 1.00000
  Dy3 Dy 0.43744 0.25001 0.49989 1.00000
  Dy4 Dy 0.93744 0.74999 0.50011 1.00000
  Ag1 Ag 0.18750 0.49997 0.75005 1.00000
  Ag2 Ag 0.68750 0.50003 0.24995 1.00000
  Ag3 Ag 0.68750 0.00003 0.25005 1.00000
  Ag4 Ag 0.18750 0.99997 0.74995 1.00000
  Ag5 Ag 0.68740 0.99994 0.75007 1.00000
  Ag6 Ag 0.18740 0.00006 0.24993 1.00000
  Ag7 Ag 0.18740 0.50006 0.25007 1.00000
  Ag8 Ag 0.68740 0.49994 0.74993 1.00000
  Au1 Au 0.93746 0.24998 0.49995 1.00000
  Au2 Au 0.43746 0.75002 0.50005 1.00000
  Au3 Au 0.43746 0.25002 0.99995 1.00000
  Au4 Au 0.93746 0.74998 0.00005 1.00000
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