Navigation

HEAS Data Platform · Materials Science Database

Na3(Pb2Au)2

Alexandria ALEX

Alex-ID: agm003332995 · Space group: C2/m (#12)

Basic Information

Formula
Na3(Pb2Au)2
Alex-ID
agm003332995
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.24
ų
Cell a
5.0273
Å
Cell b
5.1559
Å
Cell c
11.5808
Å
α angle
60.74
°
β angle
77.19
°
γ angle
60.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(Pb2Au)2
Na
3.00 · 33.3%
Pb
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0849
eV/atom
Formation energy
-0.1376
eV/atom
Corrected total energy
-26.5833
eV
Raw total energy
-26.5833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_273_spg12

Decomposition

NaPb2Au NaPb3 Na3(PbAu)2

Computed at

2022-01-29 22:19:12.199832

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: agm003332995).

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 agm003332995
data_agm003332995
_cell_length_a     5.02725
_cell_length_b     5.15587
_cell_length_c     11.58081
_cell_angle_alpha  60.74155
_cell_angle_beta   77.19497
_cell_angle_gamma  60.66725
_cell_volume       228.24003
_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
  Na1 Na 0.66768 0.11870 0.54488 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.33232 0.88130 0.45512 1.00000
  Pb1 Pb 0.33444 0.20596 0.12365 1.00000
  Pb2 Pb 0.99922 0.32519 0.67383 1.00000
  Pb3 Pb 0.00078 0.67481 0.32617 1.00000
  Pb4 Pb 0.66556 0.79404 0.87635 1.00000
  Au1 Au 0.66999 0.42875 0.23375 1.00000
  Au2 Au 0.33001 0.57125 0.76625 1.00000
Get direct link