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Na3SnAu

Alexandria ALEX

Alex-ID: agm005803435 · Space group: P-1 (#2)

Basic Information

Formula
Na3SnAu
Alex-ID
agm005803435
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
269.29
ų
Cell a
9.0509
Å
Cell b
6.0554
Å
Cell c
7.8854
Å
α angle
114.43
°
β angle
115.43
°
γ angle
44.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3SnAu
Na
6.00 · 60.0%
Sn
2.00 · 20.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.2309
eV/atom
Corrected total energy
-24.7839
eV
Raw total energy
-24.7839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
3.4194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1652_spg2

Decomposition

Na3(SnAu)2 Na6Sn2Au Na2Au

Computed at

2023-07-04 21:40:57.806638

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: agm005803435).

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 agm005803435
data_agm005803435
_cell_length_a     9.05087
_cell_length_b     6.05536
_cell_length_c     7.88543
_cell_angle_alpha  114.42927
_cell_angle_beta   115.43112
_cell_angle_gamma  44.43078
_cell_volume       269.28910
_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 0.27411 0.16943 0.60441 1.00000
  Na2 Na 0.94327 0.05233 0.25872 1.00000
  Na3 Na 0.59685 0.56798 0.90638 1.00000
  Na4 Na 0.05673 0.94767 0.74128 1.00000
  Na5 Na 0.72589 0.83057 0.39559 1.00000
  Na6 Na 0.40315 0.43202 0.09362 1.00000
  Sn1 Sn 0.13569 0.28413 0.15576 1.00000
  Sn2 Sn 0.86431 0.71587 0.84424 1.00000
  Au1 Au 0.33430 0.50048 0.45178 1.00000
  Au2 Au 0.66570 0.49952 0.54822 1.00000
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