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Na5Sn5Au2

Alexandria ALEX

Alex-ID: agm005651448 · Space group: C2/m (#12)

Basic Information

Formula
Na5Sn5Au2
Alex-ID
agm005651448
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.87
ų
Cell a
4.9668
Å
Cell b
8.3873
Å
Cell c
8.4413
Å
α angle
73.82
°
β angle
72.89
°
γ angle
72.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Sn5Au2
Na
5.00 · 41.7%
Sn
5.00 · 41.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0943
eV/atom
Formation energy
-0.1992
eV/atom
Corrected total energy
-35.5547
eV
Raw total energy
-35.5546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_123_spg71

Decomposition

NaSnAu NaSn

Computed at

2023-06-19 04:15:11.259036

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: agm005651448).

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 agm005651448
data_agm005651448
_cell_length_a     4.96679
_cell_length_b     8.38726
_cell_length_c     8.44128
_cell_angle_alpha  73.82270
_cell_angle_beta   72.89064
_cell_angle_gamma  72.77701
_cell_volume       313.87022
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.36839 0.33179 0.93144 1.00000
  Na3 Na 0.33208 0.99321 0.34262 1.00000
  Na4 Na 0.66792 0.00679 0.65738 1.00000
  Na5 Na 0.63161 0.66821 0.06856 1.00000
  Sn1 Sn 0.96160 0.73793 0.33887 1.00000
  Sn2 Sn 0.24510 0.75031 0.75949 1.00000
  Sn3 Sn 0.75490 0.24969 0.24051 1.00000
  Sn4 Sn 0.03840 0.26207 0.66113 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.84525 0.60018 0.70932 1.00000
  Au2 Au 0.15475 0.39982 0.29068 1.00000
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