Navigation

HEAS Data Platform · Materials Science Database

Na4Sn2Au

Alexandria ALEX

Alex-ID: agm078447342 · Space group: C2/m (#12)

Basic Information

Formula
Na4Sn2Au
Alex-ID
agm078447342
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.69
ų
Cell a
6.3259
Å
Cell b
6.3259
Å
Cell c
7.0262
Å
α angle
67.68
°
β angle
112.32
°
γ angle
130.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Sn2Au
Na
4.00 · 57.1%
Sn
2.00 · 28.6%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-0.2389
eV/atom
Corrected total energy
-18.2314
eV
Raw total energy
-18.2314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_432_spg12

Decomposition

Na3(SnAu)2 Na6Sn2Au NaSn

Computed at

2025-05-06 14:00:05

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: agm078447342).

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 agm078447342
data_agm078447342
_cell_length_a     6.32592
_cell_length_b     6.32592
_cell_length_c     7.02622
_cell_angle_alpha  67.68162
_cell_angle_beta   112.31838
_cell_angle_gamma  130.69114
_cell_volume       193.69018
_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 0.00783 0.99217 0.75097 1.00000
  Na2 Na 0.99217 0.00783 0.24903 1.00000
  Na3 Na 0.31123 0.68877 0.68895 1.00000
  Na4 Na 0.68877 0.31123 0.31105 1.00000
  Sn1 Sn 0.72220 0.27780 0.85261 1.00000
  Sn2 Sn 0.27780 0.72220 0.14739 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
Get direct link