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Dy2Pu5Ag2

Alexandria ALEX

Alex-ID: agm011768720 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Pu5Ag2
Alex-ID
agm011768720
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.27
ų
Cell a
8.4513
Å
Cell b
8.4513
Å
Cell c
8.3893
Å
α angle
73.87
°
β angle
73.87
°
γ angle
22.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Pu5Ag2
Dy
2.00 · 22.2%
Pu
5.00 · 55.6%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2659
eV/atom
Formation energy
0.1239
eV/atom
Corrected total energy
-85.4544
eV
Raw total energy
-85.4544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
27.3220
Total magnetisation
-5.7000
μB

Additional Information

Prototype ID

A2B2C5_897_spg12

Decomposition

Pu DyAg

Computed at

2024-06-24 11:29:02.877203

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: agm011768720).

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 agm011768720
data_agm011768720
_cell_length_a     8.45129
_cell_length_b     8.45129
_cell_length_c     8.38933
_cell_angle_alpha  73.86747
_cell_angle_beta   73.86747
_cell_angle_gamma  21.99833
_cell_volume       215.26966
_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 0.24086 0.24086 0.19125 1.00000
  Dy2 Dy 0.75914 0.75914 0.80875 1.00000
  Pu1 Pu 0.57231 0.57231 0.16837 1.00000
  Pu2 Pu 0.42769 0.42769 0.83163 1.00000
  Pu3 Pu 0.91906 0.91906 0.15810 1.00000
  Pu4 Pu 0.08094 0.08094 0.84190 1.00000
  Pu5 Pu 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.67032 0.67032 0.51067 1.00000
  Ag2 Ag 0.32968 0.32968 0.48933 1.00000
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