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Np2AlIr3

Alexandria ALEX

Alex-ID: agm005685406 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Np2AlIr3
Alex-ID
agm005685406
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
105.72
ų
Cell a
5.0661
Å
Cell b
5.0661
Å
Cell c
5.0661
Å
α angle
66.99
°
β angle
66.99
°
γ angle
66.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2AlIr3
Np
2.00 · 33.3%
Al
1.00 · 16.7%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.5969
eV/atom
Corrected total energy
-59.7913
eV
Raw total energy
-59.7913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8281
Total magnetisation
6.8328
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Np2AlIr3

Computed at

2023-08-07 03:49:02.612630

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: agm005685406).

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 agm005685406
data_agm005685406
_cell_length_a     5.06613
_cell_length_b     5.06613
_cell_length_c     5.06613
_cell_angle_alpha  66.99359
_cell_angle_beta   66.99359
_cell_angle_gamma  66.99359
_cell_volume       105.72483
_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 0.38030 0.38030 0.38030 1.00000
  Np2 Np 0.61970 0.61970 0.61970 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
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