Navigation

HEAS Data Platform · Materials Science Database

Pu4Ir2Os

Alexandria ALEX

Alex-ID: agm096047351 · Space group: P2/m (#10)

Basic Information

Formula
Pu4Ir2Os
Alex-ID
agm096047351
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
170.60
ų
Cell a
4.2055
Å
Cell b
5.7108
Å
Cell c
7.1031
Å
α angle
89.85
°
β angle
89.98
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Ir2Os
Pu
4.00 · 57.1%
Ir
2.00 · 28.6%
Os
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1375
eV/atom
Formation energy
-0.2023
eV/atom
Corrected total energy
-87.6953
eV
Raw total energy
-87.6953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
23.2240
Total magnetisation
19.9478
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Pu5Ir3 Pu PuOs2

Computed at

2025-04-11 11:38:16

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: agm096047351).

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 agm096047351
data_agm096047351
_cell_length_a     4.20554
_cell_length_b     5.71084
_cell_length_c     7.10314
_cell_angle_alpha  89.85216
_cell_angle_beta   89.97890
_cell_angle_gamma  90.01066
_cell_volume       170.59655
_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 0.50016 0.74486 0.83138 1.00000
  Pu2 Pu 0.99997 0.74507 0.34037 1.00000
  Pu3 Pu 0.00003 0.25493 0.65963 1.00000
  Pu4 Pu 0.49984 0.25514 0.16862 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.50000 0.00000 1.00000
Get direct link