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DyPuIr

Alexandria ALEX

Alex-ID: agm005677733 · Space group: Amm2 (#38)

Basic Information

Formula
DyPuIr
Alex-ID
agm005677733
Elements
3
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
419.47
ų
Cell a
8.5609
Å
Cell b
8.5609
Å
Cell c
8.5609
Å
α angle
129.74
°
β angle
114.14
°
γ angle
87.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPuIr
Dy
6.00 · 33.3%
Pu
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.5374
eV/atom
Corrected total energy
-176.4529
eV
Raw total energy
-176.4529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
45.6652
Total magnetisation
10.6411
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Pu5Ir3 Dy5Ir3 Pu

Computed at

2023-06-20 21:40:30.105888

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: agm005677733).

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 agm005677733
data_agm005677733
_cell_length_a     8.56090
_cell_length_b     8.56090
_cell_length_c     8.56090
_cell_angle_alpha  129.73877
_cell_angle_beta   114.13750
_cell_angle_gamma  87.23635
_cell_volume       419.46814
_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 0.46103 0.24958 0.28855 1.00000
  Dy2 Dy 0.53897 0.82751 0.78855 1.00000
  Dy3 Dy 0.74997 0.67153 0.42156 1.00000
  Dy4 Dy 0.25003 0.67159 0.92156 1.00000
  Dy5 Dy 0.03914 0.82789 0.28875 1.00000
  Dy6 Dy 0.96086 0.24961 0.78875 1.00000
  Pu1 Pu 0.00000 0.99748 0.99748 1.00000
  Pu2 Pu 0.50000 0.99748 0.49748 1.00000
  Pu3 Pu 0.62057 0.49560 0.87524 1.00000
  Pu4 Pu 0.37943 0.25467 0.87503 1.00000
  Pu5 Pu 0.87964 0.25467 0.37524 1.00000
  Pu6 Pu 0.12036 0.49560 0.37503 1.00000
  Ir1 Ir 0.25031 0.23440 0.48409 1.00000
  Ir2 Ir 0.74969 0.23378 0.98409 1.00000
  Ir3 Ir 0.82948 0.57418 0.74482 1.00000
  Ir4 Ir 0.17052 0.91535 0.74470 1.00000
  Ir5 Ir 0.67065 0.91535 0.24482 1.00000
  Ir6 Ir 0.32935 0.57418 0.24470 1.00000
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