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Na8Pb3Au2

Alexandria ALEX

Alex-ID: agm005644470 · Space group: P2/m (#10)

Basic Information

Formula
Na8Pb3Au2
Alex-ID
agm005644470
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
360.19
ų
Cell a
4.9927
Å
Cell b
7.6733
Å
Cell c
9.7269
Å
α angle
75.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8Pb3Au2
Na
8.00 · 61.5%
Pb
3.00 · 23.1%
Au
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.1919
eV/atom
Corrected total energy
-30.7265
eV
Raw total energy
-30.7265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
4.1325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_223_spg10

Decomposition

Na5Pb2 Na2Au NaPb

Computed at

2023-06-16 01:47:14.245065

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: agm005644470).

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 agm005644470
data_agm005644470
_cell_length_a     4.99274
_cell_length_b     7.67333
_cell_length_c     9.72695
_cell_angle_alpha  75.14334
_cell_angle_beta   89.99936
_cell_angle_gamma  89.99831
_cell_volume       360.19078
_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 0.99996 0.36698 0.39525 1.00000
  Na2 Na 0.00004 0.63302 0.60475 1.00000
  Na3 Na 0.00002 0.83682 0.23935 1.00000
  Na4 Na 0.99998 0.16318 0.76065 1.00000
  Na5 Na 0.50000 0.90537 0.67535 1.00000
  Na6 Na 0.50001 0.44147 0.84220 1.00000
  Na7 Na 0.49999 0.55853 0.15780 1.00000
  Na8 Na 0.50000 0.09463 0.32465 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.28208 0.07830 1.00000
  Pb3 Pb 1.00000 0.71792 0.92170 1.00000
  Au1 Au 0.50004 0.68469 0.43180 1.00000
  Au2 Au 0.49996 0.31531 0.56820 1.00000
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