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PrDyPt

Alexandria ALEX

Alex-ID: agm005668059 · Space group: P2_1/c (#14)

Basic Information

Formula
PrDyPt
Alex-ID
agm005668059
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
359.16
ų
Cell a
5.9436
Å
Cell b
7.0714
Å
Cell c
8.5686
Å
α angle
94.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDyPt
Pr
4.00 · 33.3%
Dy
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
-0.7129
eV/atom
Corrected total energy
-70.4579
eV
Raw total energy
-70.4579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0609
eV
DOS at Fermi level
12.2851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10824_spg14

Decomposition

PrDyPt

Computed at

2023-06-18 07:04:08.675364

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: agm005668059).

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 agm005668059
data_agm005668059
_cell_length_a     5.94360
_cell_length_b     7.07145
_cell_length_c     8.56858
_cell_angle_alpha  94.21668
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.16153
_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
  Pr1 Pr 0.35549 0.19243 0.88209 1.00000
  Pr2 Pr 0.64451 0.80757 0.11791 1.00000
  Pr3 Pr 0.85549 0.30757 0.61791 1.00000
  Pr4 Pr 0.14451 0.69243 0.38209 1.00000
  Dy1 Dy 0.87645 0.30167 0.13330 1.00000
  Dy2 Dy 0.62355 0.80167 0.63330 1.00000
  Dy3 Dy 0.12355 0.69833 0.86670 1.00000
  Dy4 Dy 0.37645 0.19833 0.36670 1.00000
  Pt1 Pt 0.34255 0.46230 0.63545 1.00000
  Pt2 Pt 0.65745 0.53770 0.36455 1.00000
  Pt3 Pt 0.15745 0.96230 0.13545 1.00000
  Pt4 Pt 0.84255 0.03770 0.86455 1.00000
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