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Dy3In3PdPt2

Alexandria ALEX

Alex-ID: agm040553445 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Dy3In3PdPt2
Alex-ID
agm040553445
Elements
4
Sites
9
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
197.98
ų
Cell a
7.7206
Å
Cell b
7.7206
Å
Cell c
3.8352
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3In3PdPt2
Dy
3.00 · 33.3%
In
3.00 · 33.3%
Pd
1.00 · 11.1%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.9150
eV/atom
Corrected total energy
-47.7238
eV
Raw total energy
-47.7238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

Dy3In3PdPt2

Computed at

2024-12-11 20:16:56

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: agm040553445).

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 agm040553445
data_agm040553445
_cell_length_a     7.72061
_cell_length_b     7.72061
_cell_length_c     3.83520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       197.98031
_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 0.65739 0.73208 0.50000 1.00000
  Dy2 Dy 0.07470 0.34261 0.50000 1.00000
  Dy3 Dy 0.26792 0.92530 0.50000 1.00000
  In1 In 0.92651 0.59894 0.00000 1.00000
  In2 In 0.67243 0.07349 0.00000 1.00000
  In3 In 0.40106 0.32757 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.66667 0.33333 0.50000 1.00000
  Pt2 Pt 0.33333 0.66667 0.00000 1.00000
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