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Nb(PbAu)2

Alexandria ALEX

Alex-ID: agm003003140 · Space group: P4/mbm (#127)

Basic Information

Formula
Nb(PbAu)2
Alex-ID
agm003003140
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
233.91
ų
Cell a
7.3626
Å
Cell b
7.3626
Å
Cell c
4.3150
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(PbAu)2
Pb
4.00 · 40.0%
Nb
2.00 · 20.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4337
eV/atom
Formation energy
0.3177
eV/atom
Corrected total energy
-44.9055
eV
Raw total energy
-44.9055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
7.9349
Total magnetisation
1.6384
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Pb2Au PbAu Nb3Au2

Computed at

2016-12-01 17:40:12

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: agm003003140).

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 agm003003140
data_agm003003140
_cell_length_a     7.36258
_cell_length_b     7.36258
_cell_length_c     4.31504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.90804
_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
  Pb1 Pb 0.17704 0.67704 0.50000 1.00000
  Pb2 Pb 0.67704 0.82296 0.50000 1.00000
  Pb3 Pb 0.82296 0.32296 0.50000 1.00000
  Pb4 Pb 0.32296 0.17704 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.36579 0.86579 0.00000 1.00000
  Au2 Au 0.86579 0.63421 0.00000 1.00000
  Au3 Au 0.63421 0.13421 0.00000 1.00000
  Au4 Au 0.13421 0.36579 0.00000 1.00000
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