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Dy5(PuMn)2

Alexandria ALEX

Alex-ID: agm009378626 · Space group: C2/m (#12)

Basic Information

Formula
Dy5(PuMn)2
Alex-ID
agm009378626
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.32
ų
Cell a
8.3246
Å
Cell b
8.3246
Å
Cell c
11.1032
Å
α angle
46.71
°
β angle
46.71
°
γ angle
24.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(PuMn)2
Dy
5.00 · 55.6%
Pu
2.00 · 22.2%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
0.1305
eV/atom
Corrected total energy
-68.8473
eV
Raw total energy
-68.8473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
15.2483
Total magnetisation
6.3883
μB

Additional Information

Prototype ID

A2B2C5_707_spg12

Decomposition

Dy Dy2PuMn2 Pu

Computed at

2024-03-06 21:15:27.452529

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: agm009378626).

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 agm009378626
data_agm009378626
_cell_length_a     8.32463
_cell_length_b     8.32463
_cell_length_c     11.10320
_cell_angle_alpha  46.70560
_cell_angle_beta   46.70560
_cell_angle_gamma  24.98301
_cell_volume       231.32011
_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 0.00471 0.00471 0.14913 1.00000
  Dy2 Dy 0.99529 0.99529 0.85087 1.00000
  Dy3 Dy 0.30270 0.30270 0.83897 1.00000
  Dy4 Dy 0.69730 0.69730 0.16103 1.00000
  Dy5 Dy 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.29596 0.29596 0.55293 1.00000
  Pu2 Pu 0.70404 0.70404 0.44707 1.00000
  Mn1 Mn 0.67353 0.67353 0.80003 1.00000
  Mn2 Mn 0.32647 0.32647 0.19997 1.00000
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