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Dy5Er8Pu

Alexandria ALEX

Alex-ID: agm006114044 · Space group: I-4 (#82)

Basic Information

Formula
Dy5Er8Pu
Alex-ID
agm006114044
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
441.23
ų
Cell a
8.3178
Å
Cell b
8.3178
Å
Cell c
8.3178
Å
α angle
107.43
°
β angle
113.64
°
γ angle
107.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Er8Pu
Dy
5.00 · 35.7%
Er
8.00 · 57.1%
Pu
1.00 · 7.1%

Energy & Stability

Energy above hull
0.3025
eV/atom
Formation energy
0.2987
eV/atom
Corrected total energy
-69.6723
eV
Raw total energy
-69.6723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
23.4349
Total magnetisation
5.4253
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

Dy5Er4 DyEr5 Pu

Computed at

2023-08-11 04:01:28.251884

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: agm006114044).

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 agm006114044
data_agm006114044
_cell_length_a     8.31785
_cell_length_b     8.31785
_cell_length_c     8.31785
_cell_angle_alpha  107.42751
_cell_angle_beta   113.64084
_cell_angle_gamma  107.42751
_cell_volume       441.23445
_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 0.95169 0.24122 0.03708 1.00000
  Dy2 Dy 0.96292 0.91461 0.20414 1.00000
  Dy3 Dy 0.79586 0.75878 0.71047 1.00000
  Dy4 Dy 0.50000 0.00000 0.50000 1.00000
  Dy5 Dy 0.28953 0.08539 0.04831 1.00000
  Er1 Er 0.06049 0.60660 0.96727 1.00000
  Er2 Er 0.03273 0.09322 0.63932 1.00000
  Er3 Er 0.77963 0.30497 0.40784 1.00000
  Er4 Er 0.59216 0.37179 0.89713 1.00000
  Er5 Er 0.52533 0.62821 0.22037 1.00000
  Er6 Er 0.54611 0.90678 0.93951 1.00000
  Er7 Er 0.36068 0.39340 0.45389 1.00000
  Er8 Er 0.10287 0.69503 0.47467 1.00000
  Pu1 Pu 0.25000 0.50000 0.75000 1.00000
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