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Nd2PuIr3

Alexandria ALEX

Alex-ID: agm003419084 · Space group: Immm (#71)

Basic Information

Formula
Nd2PuIr3
Alex-ID
agm003419084
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
143.97
ų
Cell a
4.2702
Å
Cell b
5.7617
Å
Cell c
6.8628
Å
α angle
114.82
°
β angle
108.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2PuIr3
Nd
2.00 · 33.3%
Pu
1.00 · 16.7%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2533
eV/atom
Formation energy
-0.3689
eV/atom
Corrected total energy
-52.6730
eV
Raw total energy
-52.6730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
6.5965
Total magnetisation
4.2085
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

Nd2Pu3Ir4 Nd5Ir3 NdIr2

Computed at

2022-02-13 15:51:30.018090

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: agm003419084).

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 agm003419084
data_agm003419084
_cell_length_a     4.27020
_cell_length_b     5.76173
_cell_length_c     6.86278
_cell_angle_alpha  114.82078
_cell_angle_beta   108.12633
_cell_angle_gamma  90.00000
_cell_volume       143.96835
_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 0.67052 0.17052 0.34104 1.00000
  Nd2 Nd 0.32948 0.82948 0.65896 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.36152 0.36152 0.72303 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.63848 0.63848 0.27697 1.00000
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