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Dy2Pu2Pb3

Alexandria ALEX

Alex-ID: agm010052004 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Dy2Pu2Pb3
Alex-ID
agm010052004
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.75
ų
Cell a
6.0965
Å
Cell b
6.0965
Å
Cell c
8.8044
Å
α angle
66.45
°
β angle
66.45
°
γ angle
45.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Pu2Pb3
Dy
2.00 · 28.6%
Pu
2.00 · 28.6%
Pb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1440
eV/atom
Formation energy
-0.2007
eV/atom
Corrected total energy
-50.4012
eV
Raw total energy
-50.4012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
18.8388
Total magnetisation
11.7859
μB

Additional Information

Prototype ID

A2B2C3_206_spg12

Decomposition

Dy5Pb4 PuPb Pu

Computed at

2024-03-25 06:04:06.505503

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: agm010052004).

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 agm010052004
data_agm010052004
_cell_length_a     6.09647
_cell_length_b     6.09647
_cell_length_c     8.80436
_cell_angle_alpha  66.44615
_cell_angle_beta   66.44615
_cell_angle_gamma  45.91167
_cell_volume       211.75292
_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 0.09361 0.09361 0.61491 1.00000
  Dy2 Dy 0.90639 0.90639 0.38509 1.00000
  Pu1 Pu 0.70882 0.70882 0.92239 1.00000
  Pu2 Pu 0.29118 0.29118 0.07761 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.63799 0.63799 0.34202 1.00000
  Pb3 Pb 0.36201 0.36201 0.65798 1.00000
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