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Nb2AgAu

Alexandria ALEX

Alex-ID: agm002866483 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Nb2AgAu
Alex-ID
agm002866483
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
154.95
ų
Cell a
7.6144
Å
Cell b
7.6144
Å
Cell c
6.0110
Å
α angle
50.70
°
β angle
50.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2AgAu
Nb
4.00 · 50.0%
Au
2.00 · 25.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6402
eV/atom
Formation energy
0.5315
eV/atom
Corrected total energy
-48.2842
eV
Raw total energy
-48.2842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
6.2240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Nb15Au Nb3Au2 Ag

Computed at

2023-03-26 08:32:04.602246

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: agm002866483).

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 agm002866483
data_agm002866483
_cell_length_a     7.61445
_cell_length_b     7.61445
_cell_length_c     6.01103
_cell_angle_alpha  50.70058
_cell_angle_beta   50.70058
_cell_angle_gamma  90.00000
_cell_volume       154.95440
_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 0.63394 0.12500 0.25000 1.00000
  Nb2 Nb 0.11606 0.62500 0.25000 1.00000
  Nb3 Nb 0.37500 0.36606 0.75000 1.00000
  Nb4 Nb 0.87500 0.88394 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
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