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Dy(PuIr)3

Alexandria ALEX

Alex-ID: agm003545430 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Dy(PuIr)3
Alex-ID
agm003545430
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.76
ų
Cell a
6.8178
Å
Cell b
6.8178
Å
Cell c
6.9912
Å
α angle
90.75
°
β angle
90.75
°
γ angle
99.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(PuIr)3
Dy
2.00 · 14.3%
Pu
6.00 · 42.9%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
-0.4067
eV/atom
Corrected total energy
-154.0593
eV
Raw total energy
-154.0593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
39.6639
Total magnetisation
30.2779
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Pu5Ir3 PuIr Dy4Ir3

Computed at

2022-03-24 20:49:02.945766

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: agm003545430).

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 agm003545430
data_agm003545430
_cell_length_a     6.81781
_cell_length_b     6.81781
_cell_length_c     6.99124
_cell_angle_alpha  90.74558
_cell_angle_beta   90.74558
_cell_angle_gamma  99.16686
_cell_volume       320.75564
_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 0.73649 0.73649 0.60780 1.00000
  Dy2 Dy 0.26351 0.26351 0.39220 1.00000
  Pu1 Pu 0.66117 0.66117 0.09684 1.00000
  Pu2 Pu 0.23783 0.76217 0.50000 1.00000
  Pu3 Pu 0.76217 0.23783 0.50000 1.00000
  Pu4 Pu 0.18566 0.81434 0.00000 1.00000
  Pu5 Pu 0.81434 0.18566 0.00000 1.00000
  Pu6 Pu 0.33883 0.33883 0.90316 1.00000
  Ir1 Ir 0.93837 0.93837 0.29191 1.00000
  Ir2 Ir 0.01502 0.49331 0.75177 1.00000
  Ir3 Ir 0.49331 0.01502 0.75177 1.00000
  Ir4 Ir 0.98498 0.50669 0.24823 1.00000
  Ir5 Ir 0.50669 0.98498 0.24823 1.00000
  Ir6 Ir 0.06163 0.06163 0.70809 1.00000
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