Navigation

HEAS Data Platform · Materials Science Database

NbAl

Alexandria ALEX

Alex-ID: agm004469367 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
NbAl
Alex-ID
agm004469367
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
573.27
ų
Cell a
6.8562
Å
Cell b
7.9749
Å
Cell c
10.4846
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAl
Nb
16.00 · 50.0%
Al
16.00 · 50.0%

Energy & Stability

Energy above hull
0.4571
eV/atom
Formation energy
0.0938
eV/atom
Corrected total energy
-218.0416
eV
Raw total energy
-218.0416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2183_spg70

Decomposition

Nb2Al NbAl3

Computed at

2022-05-29 11:16:06.329778

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: agm004469367).

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 agm004469367
data_agm004469367
_cell_length_a     6.85619
_cell_length_b     7.97489
_cell_length_c     10.48458
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       573.26894
_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 0.00000 0.69111 0.00000 1.00000
  Nb2 Nb 0.00000 0.30889 0.00000 1.00000
  Nb3 Nb 0.25000 0.05889 0.25000 1.00000
  Nb4 Nb 0.25000 0.44111 0.25000 1.00000
  Nb5 Nb 0.00000 0.19111 0.50000 1.00000
  Nb6 Nb 0.00000 0.80889 0.50000 1.00000
  Nb7 Nb 0.25000 0.55889 0.75000 1.00000
  Nb8 Nb 0.25000 0.94111 0.75000 1.00000
  Nb9 Nb 0.50000 0.69111 0.50000 1.00000
  Nb10 Nb 0.50000 0.30889 0.50000 1.00000
  Nb11 Nb 0.75000 0.05889 0.75000 1.00000
  Nb12 Nb 0.75000 0.44111 0.75000 1.00000
  Nb13 Nb 0.50000 0.19111 0.00000 1.00000
  Nb14 Nb 0.50000 0.80889 0.00000 1.00000
  Nb15 Nb 0.75000 0.55889 0.25000 1.00000
  Nb16 Nb 0.75000 0.94111 0.25000 1.00000
  Al1 Al 0.18334 0.00000 0.00000 1.00000
  Al2 Al 0.81666 0.00000 0.00000 1.00000
  Al3 Al 0.06666 0.75000 0.25000 1.00000
  Al4 Al 0.43334 0.75000 0.25000 1.00000
  Al5 Al 0.18334 0.50000 0.50000 1.00000
  Al6 Al 0.81666 0.50000 0.50000 1.00000
  Al7 Al 0.06666 0.25000 0.75000 1.00000
  Al8 Al 0.43334 0.25000 0.75000 1.00000
  Al9 Al 0.68334 0.00000 0.50000 1.00000
  Al10 Al 0.31666 0.00000 0.50000 1.00000
  Al11 Al 0.56666 0.75000 0.75000 1.00000
  Al12 Al 0.93334 0.75000 0.75000 1.00000
  Al13 Al 0.68334 0.50000 0.00000 1.00000
  Al14 Al 0.31666 0.50000 0.00000 1.00000
  Al15 Al 0.56666 0.25000 0.25000 1.00000
  Al16 Al 0.93334 0.25000 0.25000 1.00000
Get direct link