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Np2Al12Ir7

Alexandria ALEX

Alex-ID: agm005668622 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Np2Al12Ir7
Alex-ID
agm005668622
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
345.31
ų
Cell a
4.0750
Å
Cell b
9.8918
Å
Cell c
9.8918
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Al12Ir7
Np
2.00 · 9.5%
Al
12.00 · 57.1%
Ir
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.6925
eV/atom
Corrected total energy
-147.3971
eV
Raw total energy
-147.3971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8753
Total magnetisation
7.0607
μB

Additional Information

Prototype ID

A2B7C12_14_spg174

Decomposition

Al6Ir5 Al21Ir8 Np

Computed at

2023-06-21 05:27:45.891126

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: agm005668622).

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 agm005668622
data_agm005668622
_cell_length_a     4.07498
_cell_length_b     9.89178
_cell_length_c     9.89181
_cell_angle_alpha  119.99988
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.30852
_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 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.00000 0.66667 0.33333 1.00000
  Al1 Al 0.50000 0.94019 0.62519 1.00000
  Al2 Al 0.50000 0.68500 0.05981 1.00000
  Al3 Al 0.50000 0.37481 0.31500 1.00000
  Al4 Al 0.50000 0.26364 0.79623 1.00000
  Al5 Al 0.50000 0.53258 0.73636 1.00000
  Al6 Al 0.50000 0.20378 0.46742 1.00000
  Al7 Al 0.00000 0.04310 0.50952 1.00000
  Al8 Al 0.00000 0.46641 0.95690 1.00000
  Al9 Al 0.00000 0.49048 0.53359 1.00000
  Al10 Al 0.00000 0.82066 0.72331 1.00000
  Al11 Al 0.00000 0.90265 0.17934 1.00000
  Al12 Al 0.00000 0.27669 0.09735 1.00000
  Ir1 Ir 0.00000 0.33333 0.66667 1.00000
  Ir2 Ir 0.00000 0.10682 0.79923 1.00000
  Ir3 Ir 0.00000 0.69241 0.89318 1.00000
  Ir4 Ir 0.00000 0.20077 0.30759 1.00000
  Ir5 Ir 0.50000 0.65739 0.56076 1.00000
  Ir6 Ir 0.50000 0.90337 0.34261 1.00000
  Ir7 Ir 0.50000 0.43924 0.09663 1.00000
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