Navigation

HEAS Data Platform · Materials Science Database

Pu2Ni4As3Ir

Alexandria ALEX

Alex-ID: agm004531433 · Space group: P-4m2 (#115)

Basic Information

Formula
Pu2Ni4As3Ir
Alex-ID
agm004531433
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
162.00
ų
Cell a
3.9932
Å
Cell b
3.9932
Å
Cell c
10.1598
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ni4As3Ir
Pu
2.00 · 20.0%
Ni
4.00 · 40.0%
As
3.00 · 30.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-0.4940
eV/atom
Corrected total energy
-79.5485
eV
Raw total energy
-79.5485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
26.6859
Total magnetisation
9.9308
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Pu(NiAs)2 PuIr2 PuNi3As2

Computed at

2022-06-21 18:28:17.890380

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: agm004531433).

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 agm004531433
data_agm004531433
_cell_length_a     3.99315
_cell_length_b     3.99315
_cell_length_c     10.15984
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.00117
_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 0.50000 0.00000 0.25563 1.00000
  Pu2 Pu 0.00000 0.50000 0.74437 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.64629 1.00000
  Ni4 Ni 0.00000 0.50000 0.35371 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.87204 1.00000
  As3 As 0.00000 0.50000 0.12796 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
Get direct link