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Nb(BiAu)2

Alexandria ALEX

Alex-ID: agm002936588 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nb(BiAu)2
Alex-ID
agm002936588
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
123.28
ų
Cell a
3.7648
Å
Cell b
3.7648
Å
Cell c
9.0961
Å
α angle
78.06
°
β angle
78.06
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.3701
eV/atom
Formation energy
0.2752
eV/atom
Corrected total energy
-23.0104
eV
Raw total energy
-23.0104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3105
Total magnetisation
0.9332
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Bi2Au Nb3Au2 NbAu2

Computed at

2016-12-08 19:10:49

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: agm002936588).

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 agm002936588
data_agm002936588
_cell_length_a     3.76476
_cell_length_b     3.76476
_cell_length_c     9.09615
_cell_angle_alpha  78.05675
_cell_angle_beta   78.05675
_cell_angle_gamma  90.00000
_cell_volume       123.27900
_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
  Au1 Au 0.75000 0.25000 0.50000 1.00000
  Au2 Au 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.40704 0.40704 0.18591 1.00000
  Bi2 Bi 0.59296 0.59296 0.81409 1.00000
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