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Dy4PuP5

Alexandria ALEX

Alex-ID: agm006106930 · Space group: I4/m (#87)

Basic Information

Formula
Dy4PuP5
Alex-ID
agm006106930
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
226.44
ų
Cell a
5.6543
Å
Cell b
6.9311
Å
Cell c
6.9311
Å
α angle
80.42
°
β angle
65.93
°
γ angle
65.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4PuP5
Dy
4.00 · 40.0%
Pu
1.00 · 10.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-1.5124
eV/atom
Corrected total energy
-74.9204
eV
Raw total energy
-74.9204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
13.0257
Total magnetisation
4.8483
μB

Additional Information

Prototype ID

AB4C5_593_spg87

Decomposition

DyPu2P3 DyP

Computed at

2023-10-17 20:37:09

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: agm006106930).

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 agm006106930
data_agm006106930
_cell_length_a     5.65432
_cell_length_b     6.93111
_cell_length_c     6.93111
_cell_angle_alpha  80.42273
_cell_angle_beta   65.92738
_cell_angle_gamma  65.92738
_cell_volume       226.44077
_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 0.40132 0.40078 0.79857 1.00000
  Dy2 Dy 0.80209 0.79857 0.59922 1.00000
  Dy3 Dy 0.19989 0.20143 0.40078 1.00000
  Dy4 Dy 0.60066 0.59922 0.20143 1.00000
  Pu1 Pu 0.00113 1.00000 1.00000 1.00000
  P1 P 0.90264 0.39552 0.80122 1.00000
  P2 P 0.29816 0.80122 0.60448 1.00000
  P3 P 0.70385 0.19878 0.39552 1.00000
  P4 P 0.09938 0.60448 0.19878 1.00000
  P5 P 0.50118 1.00000 1.00000 1.00000
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