Navigation

HEAS Data Platform · Materials Science Database

Dy2Pd2Pt3

Alexandria ALEX

Alex-ID: agm008683047 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Pd2Pt3
Alex-ID
agm008683047
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.68
ų
Cell a
5.1634
Å
Cell b
5.1634
Å
Cell c
6.6216
Å
α angle
81.79
°
β angle
81.79
°
γ angle
47.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Pd2Pt3
Dy
2.00 · 28.6%
Pd
2.00 · 28.6%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1429
eV/atom
Formation energy
-0.8716
eV/atom
Corrected total energy
-43.9587
eV
Raw total energy
-43.9587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0908
eV
DOS at Fermi level
3.6113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_213_spg12

Decomposition

Dy2Pd5Pt Dy2PdPt5 DyPt2

Computed at

2024-03-17 21:17:21.277522

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: agm008683047).

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 agm008683047
data_agm008683047
_cell_length_a     5.16343
_cell_length_b     5.16343
_cell_length_c     6.62159
_cell_angle_alpha  81.79356
_cell_angle_beta   81.79356
_cell_angle_gamma  47.06948
_cell_volume       127.68159
_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 0.92071 0.92071 0.73296 1.00000
  Dy2 Dy 0.07929 0.07929 0.26704 1.00000
  Pd1 Pd 0.78717 0.78717 0.14838 1.00000
  Pd2 Pd 0.21283 0.21283 0.85162 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.64280 0.64280 0.57748 1.00000
  Pt3 Pt 0.35720 0.35720 0.42252 1.00000
Get direct link