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NaAc2(SiAu4)3

Alexandria ALEX

Alex-ID: agm004496383 · Space group: R-3m (#166)

Basic Information

Formula
NaAc2(SiAu4)3
Alex-ID
agm004496383
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
432.24
ų
Cell a
8.0503
Å
Cell b
8.0503
Å
Cell c
8.0503
Å
α angle
68.10
°
β angle
68.10
°
γ angle
68.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAc2(SiAu4)3
Na
1.00 · 5.6%
Ac
2.00 · 11.1%
Si
3.00 · 16.7%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2523
eV/atom
Formation energy
-0.1816
eV/atom
Corrected total energy
-68.4030
eV
Raw total energy
-68.4030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_99_spg166

Decomposition

AcSiAu3 AcAu6 Ac(SiAu2)2 NaSiAu3

Computed at

2022-06-20 11:37:06.802830

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: agm004496383).

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 agm004496383
data_agm004496383
_cell_length_a     8.05034
_cell_length_b     8.05034
_cell_length_c     8.05034
_cell_angle_alpha  68.09848
_cell_angle_beta   68.09848
_cell_angle_gamma  68.09848
_cell_volume       432.24127
_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 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.60755 0.60755 0.60755 1.00000
  Ac2 Ac 0.39245 0.39245 0.39245 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  Si3 Si 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.31297 0.31297 0.85723 1.00000
  Au2 Au 0.86191 0.86191 0.37541 1.00000
  Au3 Au 0.37541 0.86191 0.86191 1.00000
  Au4 Au 0.85723 0.31297 0.31297 1.00000
  Au5 Au 0.86191 0.37541 0.86191 1.00000
  Au6 Au 0.31297 0.85723 0.31297 1.00000
  Au7 Au 0.68703 0.68703 0.14277 1.00000
  Au8 Au 0.13809 0.13809 0.62459 1.00000
  Au9 Au 0.62459 0.13809 0.13809 1.00000
  Au10 Au 0.14277 0.68703 0.68703 1.00000
  Au11 Au 0.13809 0.62459 0.13809 1.00000
  Au12 Au 0.68703 0.14277 0.68703 1.00000
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