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NbAl3

Alexandria ALEX

Alex-ID: agm010144787 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
NbAl3
Alex-ID
agm010144787
Elements
2
Sites
24
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
384.61
ų
Cell a
5.1069
Å
Cell b
5.4273
Å
Cell c
13.8765
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAl3
Nb
6.00 · 25.0%
Al
18.00 · 75.0%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.4035
eV/atom
Corrected total energy
-137.5220
eV
Raw total energy
-137.5220
eV

Electronic Structure

Indirect band gap
0.1463
eV
Direct band gap
0.1463
eV
DOS at Fermi level
1.6850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_12_spg59

Decomposition

NbAl3

Computed at

2025-01-30 15:31:35

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: agm010144787).

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 agm010144787
data_agm010144787
_cell_length_a     5.10691
_cell_length_b     5.42727
_cell_length_c     13.87647
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       384.60823
_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 0.08674 0.00000 0.00000 1.00000
  Nb2 Nb 0.64328 0.00000 0.66808 1.00000
  Nb3 Nb 0.64328 0.00000 0.33192 1.00000
  Nb4 Nb 0.91326 0.50000 0.50000 1.00000
  Nb5 Nb 0.35672 0.50000 0.16808 1.00000
  Nb6 Nb 0.35672 0.50000 0.83192 1.00000
  Al1 Al 0.14219 0.75065 0.66685 1.00000
  Al2 Al 0.14219 0.75065 0.33315 1.00000
  Al3 Al 0.56850 0.75113 0.00000 1.00000
  Al4 Al 0.43150 0.74887 0.50000 1.00000
  Al5 Al 0.85781 0.74935 0.16685 1.00000
  Al6 Al 0.85781 0.74935 0.83315 1.00000
  Al7 Al 0.93757 0.00000 0.50000 1.00000
  Al8 Al 0.36274 0.00000 0.16682 1.00000
  Al9 Al 0.36274 0.00000 0.83318 1.00000
  Al10 Al 0.14219 0.24935 0.66685 1.00000
  Al11 Al 0.14219 0.24935 0.33315 1.00000
  Al12 Al 0.56850 0.24887 0.00000 1.00000
  Al13 Al 0.43150 0.25113 0.50000 1.00000
  Al14 Al 0.85781 0.25065 0.16685 1.00000
  Al15 Al 0.85781 0.25065 0.83315 1.00000
  Al16 Al 0.06243 0.50000 0.00000 1.00000
  Al17 Al 0.63726 0.50000 0.66682 1.00000
  Al18 Al 0.63726 0.50000 0.33318 1.00000
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