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Dy4Pu

Alexandria ALEX

Alex-ID: agm010171083 · Space group: Cmmm (#65)

Basic Information

Formula
Dy4Pu
Alex-ID
agm010171083
Elements
2
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
153.86
ų
Cell a
8.6620
Å
Cell b
8.6620
Å
Cell c
3.4597
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Pu
Dy
4.00 · 80.0%
Pu
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
0.1075
eV/atom
Corrected total energy
-32.2093
eV
Raw total energy
-32.2093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
12.1498
Total magnetisation
6.6887
μB

Additional Information

Prototype ID

AB4_36_spg12

Decomposition

Pu Dy

Computed at

2024-06-24 11:28:34.284534

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: agm010171083).

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 agm010171083
data_agm010171083
_cell_length_a     8.66200
_cell_length_b     8.66200
_cell_length_c     3.45969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.65062
_cell_volume       153.85560
_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 0.60719 0.39281 0.00000 1.00000
  Dy2 Dy 0.19809 0.80191 0.50000 1.00000
  Dy3 Dy 0.80191 0.19809 0.50000 1.00000
  Dy4 Dy 0.39281 0.60719 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
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