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Nb3Al

Alexandria ALEX

Alex-ID: agm010201054 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Nb3Al
Alex-ID
agm010201054
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
283.99
ų
Cell a
5.8368
Å
Cell b
5.8368
Å
Cell c
9.6255
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Al
Nb
12.00 · 75.0%
Al
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-0.1129
eV/atom
Corrected total energy
-137.6252
eV
Raw total energy
-137.6252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.9392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

Nb2Al Nb

Computed at

2025-04-06 12:18:58

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: agm010201054).

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 agm010201054
data_agm010201054
_cell_length_a     5.83681
_cell_length_b     5.83681
_cell_length_c     9.62547
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       283.99002
_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 0.50000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.50000 0.00000 1.00000
  Nb4 Nb 0.50000 0.50000 0.00000 1.00000
  Nb5 Nb 0.50000 0.50000 0.50000 1.00000
  Nb6 Nb 0.00000 0.50000 0.50000 1.00000
  Nb7 Nb 0.83255 0.66510 0.25000 1.00000
  Nb8 Nb 0.16745 0.33490 0.75000 1.00000
  Nb9 Nb 0.33490 0.16745 0.25000 1.00000
  Nb10 Nb 0.83255 0.16745 0.25000 1.00000
  Nb11 Nb 0.16745 0.83255 0.75000 1.00000
  Nb12 Nb 0.66510 0.83255 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.33333 0.66667 0.25000 1.00000
  Al4 Al 0.66667 0.33333 0.75000 1.00000
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