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Dy3PtAu2

Alexandria ALEX

Alex-ID: agm005707155 · Space group: P4/mmm (#123)

Basic Information

Formula
Dy3PtAu2
Alex-ID
agm005707155
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
136.10
ų
Cell a
3.5509
Å
Cell b
3.5509
Å
Cell c
10.7943
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3PtAu2
Dy
3.00 · 50.0%
Pt
1.00 · 16.7%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.9751
eV/atom
Corrected total energy
-32.3044
eV
Raw total energy
-32.3044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Dy4PtAu3 Dy2PtAu

Computed at

2023-08-17 17:04:23.223846

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: agm005707155).

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 agm005707155
data_agm005707155
_cell_length_a     3.55085
_cell_length_b     3.55085
_cell_length_c     10.79430
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.10039
_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 0.00000 0.00000 0.65827 1.00000
  Dy3 Dy 0.00000 0.00000 0.34173 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.83222 1.00000
  Au2 Au 0.50000 0.50000 0.16778 1.00000
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