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NaSi2Au3

Alexandria ALEX

Alex-ID: agm002166331 · Space group: Cm (#8)

Basic Information

Formula
NaSi2Au3
Alex-ID
agm002166331
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
243.35
ų
Cell a
6.4378
Å
Cell b
7.5951
Å
Cell c
7.5951
Å
α angle
54.22
°
β angle
58.34
°
γ angle
58.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSi2Au3
Na
2.00 · 16.7%
Si
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1270
eV/atom
Formation energy
-0.0978
eV/atom
Corrected total energy
-45.1684
eV
Raw total energy
-45.1684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0844
eV
DOS at Fermi level
3.7431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_140_spg74

Decomposition

NaSiAu3 Si

Computed at

2018-06-14 01:18:28

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: agm002166331).

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 agm002166331
data_agm002166331
_cell_length_a     6.43777
_cell_length_b     7.59512
_cell_length_c     7.59512
_cell_angle_alpha  54.22316
_cell_angle_beta   58.34259
_cell_angle_gamma  58.34259
_cell_volume       243.34575
_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 0.05224 0.01856 0.01856 1.00000
  Na2 Na 0.97008 0.48589 0.48589 1.00000
  Si1 Si 0.26397 0.68479 0.68479 1.00000
  Si2 Si 0.43680 0.14843 0.14843 1.00000
  Si3 Si 0.59900 0.31850 0.31850 1.00000
  Si4 Si 0.70350 0.83899 0.83899 1.00000
  Au1 Au 0.00521 0.45677 0.05263 1.00000
  Au2 Au 0.00521 0.05263 0.45677 1.00000
  Au3 Au 0.50207 0.54417 0.95486 1.00000
  Au4 Au 0.48742 0.72158 0.27481 1.00000
  Au5 Au 0.48742 0.27481 0.72158 1.00000
  Au6 Au 0.50207 0.95486 0.54417 1.00000
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