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Nb11Au

Alexandria ALEX

Alex-ID: agm065166806 · Space group: Immm (#71)

Basic Information

Formula
Nb11Au
Alex-ID
agm065166806
Elements
2
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
217.58
ų
Cell a
8.0621
Å
Cell b
8.0621
Å
Cell c
8.0621
Å
α angle
145.91
°
β angle
131.58
°
γ angle
60.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb11Au
Nb
11.00 · 91.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.0559
eV/atom
Corrected total energy
-114.7150
eV
Raw total energy
-114.7150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
13.6576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_33_spg5

Decomposition

Nb15Au Nb3Au2

Computed at

2024-12-03 11:34:12

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: agm065166806).

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 agm065166806
data_agm065166806
_cell_length_a     8.06215
_cell_length_b     8.06215
_cell_length_c     8.06215
_cell_angle_alpha  145.91403
_cell_angle_beta   131.58292
_cell_angle_gamma  60.53441
_cell_volume       217.57709
_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 0.92493 0.66964 0.25529 1.00000
  Nb2 Nb 0.41435 0.66964 0.74471 1.00000
  Nb3 Nb 0.75973 0.00000 0.75973 1.00000
  Nb4 Nb 0.24027 0.00000 0.24027 1.00000
  Nb5 Nb 0.58565 0.33036 0.25529 1.00000
  Nb6 Nb 0.07507 0.33036 0.74471 1.00000
  Nb7 Nb 0.33694 0.83694 0.50000 1.00000
  Nb8 Nb 0.16740 0.16740 0.00000 1.00000
  Nb9 Nb 0.00000 0.50000 0.50000 1.00000
  Nb10 Nb 0.83260 0.83260 0.00000 1.00000
  Nb11 Nb 0.66306 0.16306 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
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