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Na8AgAu2

Alexandria ALEX

Alex-ID: agm003530004 · Space group: C2/m (#12)

Basic Information

Formula
Na8AgAu2
Alex-ID
agm003530004
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.41
ų
Cell a
4.9835
Å
Cell b
7.4222
Å
Cell c
9.0843
Å
α angle
111.64
°
β angle
105.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8AgAu2
Na
8.00 · 72.7%
Ag
1.00 · 9.1%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.1477
eV/atom
Corrected total energy
-21.5829
eV
Raw total energy
-21.5829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Na3Au Na4AgAu Na

Computed at

2022-03-15 23:37:27.231483

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: agm003530004).

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 agm003530004
data_agm003530004
_cell_length_a     4.98352
_cell_length_b     7.42215
_cell_length_c     9.08429
_cell_angle_alpha  111.64489
_cell_angle_beta   105.91988
_cell_angle_gamma  90.00000
_cell_volume       298.41164
_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 0.39907 0.54793 0.79815 1.00000
  Na2 Na 0.66916 0.94142 0.33833 1.00000
  Na3 Na 0.80582 0.71345 0.61163 1.00000
  Na4 Na 0.97452 0.22784 0.94905 1.00000
  Na5 Na 0.19418 0.28655 0.38837 1.00000
  Na6 Na 0.33084 0.05858 0.66167 1.00000
  Na7 Na 0.60093 0.45207 0.20185 1.00000
  Na8 Na 0.02548 0.77216 0.05095 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.81954 0.31699 0.63909 1.00000
  Au2 Au 0.18046 0.68301 0.36091 1.00000
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