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DyPt2

Alexandria ALEX

Alex-ID: agm010180586 · Space group: I4/mmm (#139)

Basic Information

Formula
DyPt2
Alex-ID
agm010180586
Elements
2
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
119.06
ų
Cell a
7.5262
Å
Cell b
7.5262
Å
Cell c
7.5262
Å
α angle
148.04
°
β angle
148.04
°
γ angle
45.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPt2
Dy
2.00 · 33.3%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-1.0175
eV/atom
Corrected total energy
-39.6643
eV
Raw total energy
-39.6643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1461
eV
DOS at Fermi level
3.4587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_104_spg2

Decomposition

DyPt2

Computed at

2024-04-06 23:04:12

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: agm010180586).

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 agm010180586
data_agm010180586
_cell_length_a     7.52625
_cell_length_b     7.52625
_cell_length_c     7.52625
_cell_angle_alpha  148.03838
_cell_angle_beta   148.03838
_cell_angle_gamma  45.82871
_cell_volume       119.05767
_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 0.33826 0.33826 0.00000 1.00000
  Dy2 Dy 0.66174 0.66174 0.00000 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.13445 0.13445 0.00000 1.00000
  Pt4 Pt 0.86555 0.86555 0.00000 1.00000
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