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Nb(AlAu)2

Alexandria ALEX

Alex-ID: agm005861925 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nb(AlAu)2
Alex-ID
agm005861925
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
86.17
ų
Cell a
2.8564
Å
Cell b
2.8691
Å
Cell c
10.6115
Å
α angle
82.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(AlAu)2
Nb
1.00 · 20.0%
Al
2.00 · 40.0%
Au
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-0.2715
eV/atom
Corrected total energy
-25.4731
eV
Raw total energy
-25.4731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2471_spg65

Decomposition

Nb2AlAu AlAu2 Nb2Al3Au

Computed at

2023-08-03 09:28:02.687768

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: agm005861925).

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 agm005861925
data_agm005861925
_cell_length_a     2.85640
_cell_length_b     2.86913
_cell_length_c     10.61149
_cell_angle_alpha  82.23040
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       86.16714
_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 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.40194 0.19612 1.00000
  Al2 Al 0.50000 0.59806 0.80388 1.00000
  Au1 Au 0.00000 0.18676 0.62648 1.00000
  Au2 Au 0.00000 0.81324 0.37352 1.00000
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