Pu2(Al3Ir)3

Alexandria ALEX

Alex-ID: agm024883454 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Pu2(Al3Ir)3

Alex-ID

agm024883454

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

473.56

Å³

Cell a

7.5671

Cell b

7.5671

Cell c

9.4981

α angle

90.00

β angle

90.00

γ angle

119.46

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pu2(Al3Ir)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.7096

eV/atom

Corrected total energy

-197.7813

Raw total energy

-197.7813

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0004

DOS at Fermi level

57.1008

Total magnetisation

20.0692

μB

Additional Information

Prototype ID

A2B3C9_2_spg63

Decomposition

Pu2(Al3Ir)3

Computed at

2024-09-13 11:18:07.343768

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: agm024883454).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm024883454
data_agm024883454
_cell_length_a     7.56707
_cell_length_b     7.56707
_cell_length_c     9.49810
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.45570
_cell_volume       473.56470
_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
  Pu1 Pu 0.67168 0.99634 0.25000 1.00000
  Pu2 Pu 0.32832 0.00366 0.75000 1.00000
  Pu3 Pu 0.99634 0.67168 0.25000 1.00000
  Pu4 Pu 0.00366 0.32832 0.75000 1.00000
  Al1 Al 0.12865 0.12865 0.25000 1.00000
  Al2 Al 0.87135 0.87135 0.75000 1.00000
  Al3 Al 0.33593 0.00099 0.07475 1.00000
  Al4 Al 0.66407 0.99901 0.92525 1.00000
  Al5 Al 0.66407 0.99901 0.57475 1.00000
  Al6 Al 0.00099 0.33593 0.42525 1.00000
  Al7 Al 0.33593 0.00099 0.42525 1.00000
  Al8 Al 0.99901 0.66407 0.57475 1.00000
  Al9 Al 0.99901 0.66407 0.92525 1.00000
  Al10 Al 0.00099 0.33593 0.07475 1.00000
  Al11 Al 0.33332 0.33332 0.55282 1.00000
  Al12 Al 0.66668 0.66668 0.44718 1.00000
  Al13 Al 0.66668 0.66668 0.05282 1.00000
  Al14 Al 0.33332 0.33332 0.94718 1.00000
  Al15 Al 0.54904 0.33976 0.25000 1.00000
  Al16 Al 0.45096 0.66024 0.75000 1.00000
  Al17 Al 0.33976 0.54904 0.25000 1.00000
  Al18 Al 0.66024 0.45096 0.75000 1.00000
  Ir1 Ir 0.32908 0.67092 0.00000 1.00000
  Ir2 Ir 0.67092 0.32908 0.00000 1.00000
  Ir3 Ir 0.67092 0.32908 0.50000 1.00000
  Ir4 Ir 0.32908 0.67092 0.50000 1.00000
  Ir5 Ir 0.00000 0.00000 0.00000 1.00000
  Ir6 Ir 0.00000 0.00000 0.50000 1.00000

Get direct link