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Na2SiAu6

Alexandria ALEX

Alex-ID: agm005752170 · Space group: C2/m (#12)

Basic Information

Formula
Na2SiAu6
Alex-ID
agm005752170
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.53
ų
Cell a
5.8293
Å
Cell b
5.9327
Å
Cell c
6.1003
Å
α angle
78.10
°
β angle
90.00
°
γ angle
119.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SiAu6
Na
2.00 · 22.2%
Si
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.2291
eV/atom
Corrected total energy
-29.7869
eV
Raw total energy
-29.7869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
2.3534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

NaAu5 NaSiAu3 NaAu2

Computed at

2023-07-08 19:07:08.068120

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: agm005752170).

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 agm005752170
data_agm005752170
_cell_length_a     5.82927
_cell_length_b     5.93267
_cell_length_c     6.10032
_cell_angle_alpha  78.10452
_cell_angle_beta   90.00000
_cell_angle_gamma  119.42513
_cell_volume       178.53345
_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 0.63754 0.27509 0.15328 1.00000
  Na2 Na 0.36246 0.72491 0.84672 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.87985 0.27211 0.69814 1.00000
  Au2 Au 0.87387 0.74774 0.70932 1.00000
  Au3 Au 0.39226 0.27211 0.69814 1.00000
  Au4 Au 0.12015 0.72789 0.30186 1.00000
  Au5 Au 0.12613 0.25226 0.29068 1.00000
  Au6 Au 0.60774 0.72789 0.30186 1.00000
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