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Pr2NpIr3

Alexandria ALEX

Alex-ID: agm003419087 · Space group: Immm (#71)

Basic Information

Formula
Pr2NpIr3
Alex-ID
agm003419087
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
291.85
ų
Cell a
5.8008
Å
Cell b
8.4726
Å
Cell c
6.9399
Å
α angle
107.77
°
β angle
114.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NpIr3
Pr
4.00 · 33.3%
Np
2.00 · 16.7%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2121
eV/atom
Formation energy
-0.3211
eV/atom
Corrected total energy
-102.0366
eV
Raw total energy
-102.0366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
18.2674
Total magnetisation
5.8818
μB

Additional Information

Prototype ID

AB2C3_1391_spg71

Decomposition

Pr5Ir3 Np PrIr2

Computed at

2022-02-13 23:54:06.306616

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: agm003419087).

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 agm003419087
data_agm003419087
_cell_length_a     5.80085
_cell_length_b     8.47260
_cell_length_c     6.93987
_cell_angle_alpha  107.77453
_cell_angle_beta   114.70436
_cell_angle_gamma  90.00000
_cell_volume       291.84732
_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
  Pr1 Pr 0.67102 0.58527 0.34142 1.00000
  Pr2 Pr 0.67040 0.08527 0.34142 1.00000
  Pr3 Pr 0.32960 0.91473 0.65858 1.00000
  Pr4 Pr 0.32898 0.41473 0.65858 1.00000
  Np1 Np 0.99999 0.75000 0.00000 1.00000
  Np2 Np 0.00001 0.25000 1.00000 1.00000
  Ir1 Ir 0.50000 0.25000 0.00000 1.00000
  Ir2 Ir 0.50000 0.75000 1.00000 1.00000
  Ir3 Ir 0.13635 0.06853 0.27331 1.00000
  Ir4 Ir 0.86304 0.43147 0.72669 1.00000
  Ir5 Ir 0.13696 0.56853 0.27331 1.00000
  Ir6 Ir 0.86365 0.93147 0.72669 1.00000
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