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NaNbAl2

Alexandria ALEX

Alex-ID: agm002862913 · Space group: I-42d (#122)

Basic Information

Formula
NaNbAl2
Alex-ID
agm002862913
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
158.30
ų
Cell a
7.2862
Å
Cell b
7.2862
Å
Cell c
5.9527
Å
α angle
52.27
°
β angle
52.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNbAl2
Na
2.00 · 25.0%
Nb
2.00 · 25.0%
Al
4.00 · 50.0%

Energy & Stability

Energy above hull
0.9106
eV/atom
Formation energy
0.6014
eV/atom
Corrected total energy
-32.9484
eV
Raw total energy
-32.9484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0536
eV
DOS at Fermi level
3.9198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Nb2Al Na NbAl3

Computed at

2016-01-13 18:49:20

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: agm002862913).

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 agm002862913
data_agm002862913
_cell_length_a     7.28622
_cell_length_b     7.28622
_cell_length_c     5.95273
_cell_angle_alpha  52.26531
_cell_angle_beta   52.26531
_cell_angle_gamma  90.00000
_cell_volume       158.29556
_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
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.62679 0.12500 0.25000 1.00000
  Al2 Al 0.12321 0.62500 0.25000 1.00000
  Al3 Al 0.37500 0.37321 0.75000 1.00000
  Al4 Al 0.87500 0.87679 0.75000 1.00000
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