Navigation

HEAS Data Platform · Materials Science Database

Pu4IrAu

Alexandria ALEX

Alex-ID: agm003740323 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Pu4IrAu
Alex-ID
agm003740323
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
329.35
ų
Cell a
6.9734
Å
Cell b
6.9734
Å
Cell c
8.3777
Å
α angle
114.59
°
β angle
114.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4IrAu
Pu
8.00 · 66.7%
Ir
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1694
eV/atom
Formation energy
-0.1461
eV/atom
Corrected total energy
-140.6856
eV
Raw total energy
-140.6856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
50.8280
Total magnetisation
46.6676
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

Pu5IrAu4 Pu5Ir3 Pu

Computed at

2022-04-18 15:13:04.460599

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: agm003740323).

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 agm003740323
data_agm003740323
_cell_length_a     6.97343
_cell_length_b     6.97343
_cell_length_c     8.37766
_cell_angle_alpha  114.59442
_cell_angle_beta   114.59442
_cell_angle_gamma  90.00000
_cell_volume       329.35240
_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 0.13967 0.12500 0.75000 1.00000
  Pu2 Pu 0.87500 0.86033 0.25000 1.00000
  Pu3 Pu 0.13967 0.62500 0.75000 1.00000
  Pu4 Pu 0.37500 0.38967 0.25000 1.00000
  Pu5 Pu 0.61033 0.12500 0.75000 1.00000
  Pu6 Pu 0.61033 0.62500 0.75000 1.00000
  Pu7 Pu 0.37500 0.86033 0.25000 1.00000
  Pu8 Pu 0.87500 0.38967 0.25000 1.00000
  Ir1 Ir 0.25000 0.75000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
Get direct link