Navigation

HEAS Data Platform · Materials Science Database

NpPaP2Ir5

Alexandria ALEX

Alex-ID: agm005172264 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NpPaP2Ir5
Alex-ID
agm005172264
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
176.77
ų
Cell a
4.0330
Å
Cell b
4.0330
Å
Cell c
10.8682
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpPaP2Ir5
Np
1.00 · 11.1%
Pa
1.00 · 11.1%
P
2.00 · 22.2%
Ir
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1882
eV/atom
Formation energy
-0.5840
eV/atom
Corrected total energy
-82.8200
eV
Raw total energy
-82.8200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
10.5780
Total magnetisation
3.9750
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

NpPIr3 PaPIr3 Np3(PIr)4 PaIr3

Computed at

2023-01-17 20:39:23.383297

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: agm005172264).

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 agm005172264
data_agm005172264
_cell_length_a     4.03301
_cell_length_b     4.03301
_cell_length_c     10.86817
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.77288
_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
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.28931 1.00000
  P2 P 0.50000 0.50000 0.71069 1.00000
  Ir1 Ir 0.00000 0.50000 0.18704 1.00000
  Ir2 Ir 0.50000 0.00000 0.18704 1.00000
  Ir3 Ir 0.00000 0.50000 0.81296 1.00000
  Ir4 Ir 0.50000 0.00000 0.81296 1.00000
  Ir5 Ir 0.50000 0.50000 0.50000 1.00000
Get direct link