Navigation

HEAS Data Platform · Materials Science Database

Nb3Al2N

Alexandria ALEX

Alex-ID: agm003232004 · Space group: P4_132 (#213)

Alexandria Database API

Basic Information

Formula
Nb3Al2N
Alex-ID
agm003232004
Elements
3
Sites
24
Space group
P4_132 (#213)
Crystal system
cubic
Volume
354.68
ų
Cell a
7.0786
Å
Cell b
7.0786
Å
Cell c
7.0786
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Al2N
Nb
12.00 · 50.0%
Al
8.00 · 33.3%
N
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7476
eV/atom
Corrected total energy
-200.5541
eV
Raw total energy
-200.5541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_205_spg213

Decomposition

Nb3Al2N

Computed at

2021-12-11 04:18:28.032147

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: agm003232004).

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 agm003232004
data_agm003232004
_cell_length_a     7.07859
_cell_length_b     7.07859
_cell_length_c     7.07859
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.68233
_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
  Nb1 Nb 0.79500 0.95500 0.37500 1.00000
  Nb2 Nb 0.70500 0.04500 0.87500 1.00000
  Nb3 Nb 0.20500 0.45500 0.12500 1.00000
  Nb4 Nb 0.29500 0.54500 0.62500 1.00000
  Nb5 Nb 0.95500 0.37500 0.79500 1.00000
  Nb6 Nb 0.04500 0.87500 0.70500 1.00000
  Nb7 Nb 0.45500 0.12500 0.20500 1.00000
  Nb8 Nb 0.54500 0.62500 0.29500 1.00000
  Nb9 Nb 0.37500 0.79500 0.95500 1.00000
  Nb10 Nb 0.87500 0.70500 0.04500 1.00000
  Nb11 Nb 0.12500 0.20500 0.45500 1.00000
  Nb12 Nb 0.62500 0.29500 0.54500 1.00000
  Al1 Al 0.17872 0.82128 0.32128 1.00000
  Al2 Al 0.32128 0.17872 0.82128 1.00000
  Al3 Al 0.82128 0.32128 0.17872 1.00000
  Al4 Al 0.67872 0.67872 0.67872 1.00000
  Al5 Al 0.57128 0.42872 0.92872 1.00000
  Al6 Al 0.42872 0.92872 0.57128 1.00000
  Al7 Al 0.92872 0.57128 0.42872 1.00000
  Al8 Al 0.07128 0.07128 0.07128 1.00000
  N1 N 0.87500 0.12500 0.62500 1.00000
  N2 N 0.62500 0.87500 0.12500 1.00000
  N3 N 0.12500 0.62500 0.87500 1.00000
  N4 N 0.37500 0.37500 0.37500 1.00000
Get direct link