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Nb9AlAu2

Alexandria ALEX

Alex-ID: agm044198129 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Nb9AlAu2
Alex-ID
agm044198129
Elements
3
Sites
24
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
431.08
ų
Cell a
5.2419
Å
Cell b
5.2468
Å
Cell c
15.6740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb9AlAu2
Nb
18.00 · 75.0%
Al
2.00 · 8.3%
Au
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.1361
eV/atom
Corrected total energy
-205.1223
eV
Raw total energy
-205.1223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
41.8027
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB2C9_21_spg47

Decomposition

Nb15Au Nb3Au2 Nb2Al

Computed at

2025-02-26 16:34:09

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: agm044198129).

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 agm044198129
data_agm044198129
_cell_length_a     5.24191
_cell_length_b     5.24675
_cell_length_c     15.67402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       431.08310
_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 0.50000 0.41774 1.00000
  Nb2 Nb 0.00000 0.50000 0.75031 1.00000
  Nb3 Nb 0.00000 0.50000 0.08161 1.00000
  Nb4 Nb 0.50000 0.25001 0.17062 1.00000
  Nb5 Nb 0.50000 0.25041 0.50000 1.00000
  Nb6 Nb 0.50000 0.25001 0.82938 1.00000
  Nb7 Nb 0.74688 0.00000 0.33312 1.00000
  Nb8 Nb 0.74688 0.00000 0.66688 1.00000
  Nb9 Nb 0.75199 0.00000 0.00000 1.00000
  Nb10 Nb 0.00000 0.50000 0.24969 1.00000
  Nb11 Nb 0.00000 0.50000 0.58226 1.00000
  Nb12 Nb 0.00000 0.50000 0.91839 1.00000
  Nb13 Nb 0.50000 0.74999 0.17062 1.00000
  Nb14 Nb 0.50000 0.74959 0.50000 1.00000
  Nb15 Nb 0.50000 0.74999 0.82938 1.00000
  Nb16 Nb 0.25312 0.00000 0.33312 1.00000
  Nb17 Nb 0.25312 0.00000 0.66688 1.00000
  Nb18 Nb 0.24801 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.33482 1.00000
  Al2 Al 0.50000 0.50000 0.66518 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.16596 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.00000 0.00000 0.83404 1.00000
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