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DyPu2Pt5

Alexandria ALEX

Alex-ID: agm047672298 · Space group: P2_1/c (#14)

Basic Information

Formula
DyPu2Pt5
Alex-ID
agm047672298
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
330.98
ų
Cell a
5.5439
Å
Cell b
5.4732
Å
Cell c
11.0961
Å
α angle
79.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPu2Pt5
Dy
2.00 · 12.5%
Pu
4.00 · 25.0%
Pt
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1877
eV/atom
Formation energy
-0.7478
eV/atom
Corrected total energy
-139.3796
eV
Raw total energy
-139.3796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
39.4526
Total magnetisation
20.0774
μB

Additional Information

Prototype ID

AB2C5_1206_spg14

Decomposition

PuPt2 DyPt

Computed at

2024-09-13 14:23:35.075700

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: agm047672298).

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 agm047672298
data_agm047672298
_cell_length_a     5.54393
_cell_length_b     5.47315
_cell_length_c     11.09607
_cell_angle_alpha  79.44165
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.98493
_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 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.32273 0.11937 0.32000 1.00000
  Pu2 Pu 0.67727 0.88063 0.68000 1.00000
  Pu3 Pu 0.17727 0.11937 0.82000 1.00000
  Pu4 Pu 0.82273 0.88063 0.18000 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.33005 0.63195 0.26635 1.00000
  Pt4 Pt 0.66995 0.36805 0.73365 1.00000
  Pt5 Pt 0.16995 0.63195 0.76635 1.00000
  Pt6 Pt 0.83005 0.36805 0.23365 1.00000
  Pt7 Pt 0.28982 0.01041 0.07194 1.00000
  Pt8 Pt 0.71018 0.98959 0.92806 1.00000
  Pt9 Pt 0.21018 0.01041 0.57194 1.00000
  Pt10 Pt 0.78982 0.98959 0.42806 1.00000
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