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Nd3PuIr3

Alexandria ALEX

Alex-ID: agm003545377 · Space group: C2/m (#12)

Basic Information

Formula
Nd3PuIr3
Alex-ID
agm003545377
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.51
ų
Cell a
7.2014
Å
Cell b
7.2014
Å
Cell c
7.1254
Å
α angle
79.97
°
β angle
79.97
°
γ angle
78.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3PuIr3
Nd
6.00 · 42.9%
Pu
2.00 · 14.3%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1301
eV/atom
Formation energy
-0.4770
eV/atom
Corrected total energy
-117.1417
eV
Raw total energy
-117.1417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
17.0319
Total magnetisation
9.4755
μB

Additional Information

Prototype ID

AB3C3_330_spg12

Decomposition

Nd2Pu3Ir4 Nd5Ir3 NdIr2

Computed at

2022-04-03 04:37:04.287919

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: agm003545377).

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 agm003545377
data_agm003545377
_cell_length_a     7.20143
_cell_length_b     7.20143
_cell_length_c     7.12536
_cell_angle_alpha  79.96961
_cell_angle_beta   79.96961
_cell_angle_gamma  78.21959
_cell_volume       352.51183
_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 0.71414 0.71414 0.50761 1.00000
  Nd2 Nd 0.19957 0.80043 0.50000 1.00000
  Nd3 Nd 0.80043 0.19957 0.50000 1.00000
  Nd4 Nd 0.28905 0.71095 0.00000 1.00000
  Nd5 Nd 0.71095 0.28905 0.00000 1.00000
  Nd6 Nd 0.28586 0.28586 0.49239 1.00000
  Pu1 Pu 0.79135 0.79135 0.96119 1.00000
  Pu2 Pu 0.20865 0.20865 0.03881 1.00000
  Ir1 Ir 0.94845 0.94845 0.21285 1.00000
  Ir2 Ir 0.00926 0.49967 0.77942 1.00000
  Ir3 Ir 0.49967 0.00926 0.77942 1.00000
  Ir4 Ir 0.99074 0.50033 0.22058 1.00000
  Ir5 Ir 0.50033 0.99074 0.22058 1.00000
  Ir6 Ir 0.05155 0.05155 0.78715 1.00000
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