Navigation

HEAS Data Platform · Materials Science Database

Pu3Fe2Ir7

Alexandria ALEX

Alex-ID: agm024582853 · Space group: R-3m (#166)

Basic Information

Formula
Pu3Fe2Ir7
Alex-ID
agm024582853
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.35
ų
Cell a
8.9761
Å
Cell b
8.9761
Å
Cell c
8.9761
Å
α angle
34.53
°
β angle
34.53
°
γ angle
34.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Fe2Ir7
Pu
3.00 · 25.0%
Fe
2.00 · 16.7%
Ir
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-0.3623
eV/atom
Corrected total energy
-126.2953
eV
Raw total energy
-126.2953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.7545
Total magnetisation
18.6289
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

FeIr Fe4Ir PuIr2

Computed at

2025-05-16 03:55:54

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: agm024582853).

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 agm024582853
data_agm024582853
_cell_length_a     8.97613
_cell_length_b     8.97613
_cell_length_c     8.97613
_cell_angle_alpha  34.53280
_cell_angle_beta   34.53280
_cell_angle_gamma  34.53280
_cell_volume       207.34602
_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 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.14042 0.14042 0.14042 1.00000
  Pu3 Pu 0.85958 0.85958 0.85958 1.00000
  Fe1 Fe 0.33323 0.33323 0.33323 1.00000
  Fe2 Fe 0.66677 0.66677 0.66677 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.07845 0.58019 0.58019 1.00000
  Ir3 Ir 0.58019 0.58019 0.07845 1.00000
  Ir4 Ir 0.58019 0.07845 0.58019 1.00000
  Ir5 Ir 0.92155 0.41981 0.41981 1.00000
  Ir6 Ir 0.41981 0.92155 0.41981 1.00000
  Ir7 Ir 0.41981 0.41981 0.92155 1.00000
Get direct link