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Nd3PuIr8

Alexandria ALEX

Alex-ID: agm003586901 · Space group: R3m (#160)

Basic Information

Formula
Nd3PuIr8
Alex-ID
agm003586901
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
225.35
ų
Cell a
5.4239
Å
Cell b
5.4239
Å
Cell c
9.3832
Å
α angle
73.20
°
β angle
73.20
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3PuIr8
Nd
3.00 · 25.0%
Pu
1.00 · 8.3%
Ir
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.6497
eV/atom
Corrected total energy
-107.3339
eV
Raw total energy
-107.3339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9215
Total magnetisation
4.6963
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

PuIr2 NdIr2

Computed at

2022-04-07 17:06:09.412872

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: agm003586901).

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 agm003586901
data_agm003586901
_cell_length_a     5.42385
_cell_length_b     5.42385
_cell_length_c     9.38323
_cell_angle_alpha  73.20079
_cell_angle_beta   73.20079
_cell_angle_gamma  60.00000
_cell_volume       225.35007
_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
  Nd1 Nd 0.37488 0.37488 0.87535 1.00000
  Nd2 Nd 0.99955 0.99955 0.00136 1.00000
  Nd3 Nd 0.50040 0.50040 0.49879 1.00000
  Pu1 Pu 0.87529 0.87529 0.37414 1.00000
  Ir1 Ir 0.93491 0.43729 0.19050 1.00000
  Ir2 Ir 0.44053 0.93738 0.68472 1.00000
  Ir3 Ir 0.43729 0.43729 0.19050 1.00000
  Ir4 Ir 0.93738 0.93738 0.68472 1.00000
  Ir5 Ir 0.18757 0.18757 0.43728 1.00000
  Ir6 Ir 0.68752 0.68752 0.93745 1.00000
  Ir7 Ir 0.43729 0.93491 0.19050 1.00000
  Ir8 Ir 0.93738 0.44053 0.68472 1.00000
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