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Dy3Al3PtAu2

Alexandria ALEX

Alex-ID: agm033187090 · Space group: Pm (#6)

Basic Information

Formula
Dy3Al3PtAu2
Alex-ID
agm033187090
Elements
4
Sites
36
Space group
Pm (#6)
Crystal system
monoclinic
Volume
740.84
ų
Cell a
7.1514
Å
Cell b
4.4575
Å
Cell c
23.2406
Å
α angle
90.00
°
β angle
89.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Al3PtAu2
Dy
12.00 · 33.3%
Al
12.00 · 33.3%
Pt
4.00 · 11.1%
Au
8.00 · 22.2%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.9071
eV/atom
Corrected total energy
-183.4166
eV
Raw total energy
-183.4166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
23.8037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_12_spg6

Decomposition

Dy3Al3PtAu2

Computed at

2025-03-24 14:37:45

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: agm033187090).

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 agm033187090
data_agm033187090
_cell_length_a     7.15138
_cell_length_b     4.45751
_cell_length_c     23.24059
_cell_angle_alpha  90.00000
_cell_angle_beta   89.73551
_cell_angle_gamma  90.00000
_cell_volume       740.83937
_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 0.52021 0.50000 0.06352 1.00000
  Dy2 Dy 0.51510 0.50000 0.39562 1.00000
  Dy3 Dy 0.51750 0.50000 0.72995 1.00000
  Dy4 Dy 0.01931 0.50000 0.10506 1.00000
  Dy5 Dy 0.00729 0.50000 0.43363 1.00000
  Dy6 Dy 0.00879 0.50000 0.76799 1.00000
  Dy7 Dy 0.48695 0.00000 0.26774 1.00000
  Dy8 Dy 0.49494 0.00000 0.60151 1.00000
  Dy9 Dy 0.49611 0.00000 0.93615 1.00000
  Dy10 Dy 0.98688 0.00000 0.23190 1.00000
  Dy11 Dy 0.98475 0.00000 0.56538 1.00000
  Dy12 Dy 0.98634 0.00000 0.89929 1.00000
  Al1 Al 0.66284 0.50000 0.19310 1.00000
  Al2 Al 0.67526 0.50000 0.52681 1.00000
  Al3 Al 0.67569 0.50000 0.86112 1.00000
  Al4 Al 0.16218 0.50000 0.30606 1.00000
  Al5 Al 0.16296 0.50000 0.64131 1.00000
  Al6 Al 0.16234 0.50000 0.97626 1.00000
  Al7 Al 0.33240 0.00000 0.14364 1.00000
  Al8 Al 0.32693 0.00000 0.47383 1.00000
  Al9 Al 0.32853 0.00000 0.80816 1.00000
  Al10 Al 0.83465 0.00000 0.02445 1.00000
  Al11 Al 0.82615 0.00000 0.35596 1.00000
  Al12 Al 0.82903 0.00000 0.69035 1.00000
  Pt1 Pt 0.78162 0.50000 0.29996 1.00000
  Pt2 Pt 0.78639 0.50000 0.63429 1.00000
  Pt3 Pt 0.78869 0.50000 0.96811 1.00000
  Pt4 Pt 0.28423 0.50000 0.19992 1.00000
  Au1 Au 0.28440 0.50000 0.53219 1.00000
  Au2 Au 0.28541 0.50000 0.86673 1.00000
  Au3 Au 0.21966 0.00000 0.03395 1.00000
  Au4 Au 0.21132 0.00000 0.36541 1.00000
  Au5 Au 0.21614 0.00000 0.69916 1.00000
  Au6 Au 0.71646 0.00000 0.13383 1.00000
  Au7 Au 0.71057 0.00000 0.46670 1.00000
  Au8 Au 0.71201 0.00000 0.80098 1.00000
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