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Nd2NpIr3

Alexandria ALEX

Alex-ID: agm003419085 · Space group: Immm (#71)

Basic Information

Formula
Nd2NpIr3
Alex-ID
agm003419085
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
287.43
ų
Cell a
5.7769
Å
Cell b
8.3496
Å
Cell c
6.9431
Å
α angle
107.49
°
β angle
114.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2NpIr3
Nd
4.00 · 33.3%
Np
2.00 · 16.7%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2217
eV/atom
Formation energy
-0.3392
eV/atom
Corrected total energy
-102.2069
eV
Raw total energy
-102.2069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
18.6517
Total magnetisation
5.8070
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

Nd5Ir3 Np NdIr2

Computed at

2022-02-13 16:17:39.285428

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: agm003419085).

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 agm003419085
data_agm003419085
_cell_length_a     5.77692
_cell_length_b     8.34964
_cell_length_c     6.94311
_cell_angle_alpha  107.49365
_cell_angle_beta   114.58348
_cell_angle_gamma  90.00000
_cell_volume       287.42514
_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 0.67127 0.58503 0.34038 1.00000
  Nd2 Nd 0.66911 0.08503 0.34038 1.00000
  Nd3 Nd 0.33089 0.91497 0.65962 1.00000
  Nd4 Nd 0.32873 0.41497 0.65962 1.00000
  Np1 Np 0.99835 0.75000 1.00000 1.00000
  Np2 Np 0.00165 0.25000 0.00000 1.00000
  Ir1 Ir 0.50150 0.25000 1.00000 1.00000
  Ir2 Ir 0.49850 0.75000 0.00000 1.00000
  Ir3 Ir 0.13956 0.07044 0.28121 1.00000
  Ir4 Ir 0.85836 0.42956 0.71879 1.00000
  Ir5 Ir 0.14164 0.57044 0.28121 1.00000
  Ir6 Ir 0.86044 0.92956 0.71879 1.00000
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