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Np2AlSi2Ir5

Alexandria ALEX

Alex-ID: agm005133446 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Np2AlSi2Ir5
Alex-ID
agm005133446
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
331.38
ų
Cell a
3.5852
Å
Cell b
9.6140
Å
Cell c
9.6140
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2AlSi2Ir5
Np
4.00 · 20.0%
Al
2.00 · 10.0%
Si
4.00 · 20.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2499
eV/atom
Formation energy
-0.4898
eV/atom
Corrected total energy
-179.3519
eV
Raw total energy
-179.3519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
48.7614
Total magnetisation
14.3850
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Np4Si9Ir13 Np2SiIr3 AlIr

Computed at

2022-07-14 12:25:05.433219

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: agm005133446).

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 agm005133446
data_agm005133446
_cell_length_a     3.58519
_cell_length_b     9.61402
_cell_length_c     9.61402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       331.37654
_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 0.67654 0.17654 1.00000
  Np2 Np 0.00000 0.32346 0.82346 1.00000
  Np3 Np 0.00000 0.17654 0.32346 1.00000
  Np4 Np 0.00000 0.82346 0.67654 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.12384 0.62384 1.00000
  Si2 Si 0.00000 0.87616 0.37616 1.00000
  Si3 Si 0.00000 0.62384 0.87616 1.00000
  Si4 Si 0.00000 0.37616 0.12384 1.00000
  Ir1 Ir 0.50000 0.20845 0.06600 1.00000
  Ir2 Ir 0.50000 0.79155 0.93400 1.00000
  Ir3 Ir 0.50000 0.06600 0.79155 1.00000
  Ir4 Ir 0.50000 0.70845 0.43400 1.00000
  Ir5 Ir 0.50000 0.93400 0.20845 1.00000
  Ir6 Ir 0.50000 0.29155 0.56600 1.00000
  Ir7 Ir 0.50000 0.56600 0.70845 1.00000
  Ir8 Ir 0.50000 0.43400 0.29155 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
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