Navigation

HEAS Data Platform · Materials Science Database

Na3AgAu2

Alexandria ALEX

Alex-ID: agm016538748 · Space group: C2/m (#12)

Basic Information

Formula
Na3AgAu2
Alex-ID
agm016538748
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.28
ų
Cell a
7.8771
Å
Cell b
7.8771
Å
Cell c
8.3120
Å
α angle
73.62
°
β angle
106.38
°
γ angle
144.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3AgAu2
Na
6.00 · 50.0%
Ag
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-0.1888
eV/atom
Corrected total energy
-28.9914
eV
Raw total energy
-28.9914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1381
eV
DOS at Fermi level
2.9207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4704_spg12

Decomposition

Na2Au NaAgAu

Computed at

2025-04-14 03:56:28

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: agm016538748).

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 agm016538748
data_agm016538748
_cell_length_a     7.87713
_cell_length_b     7.87713
_cell_length_c     8.31202
_cell_angle_alpha  73.61893
_cell_angle_beta   106.38107
_cell_angle_gamma  144.90099
_cell_volume       283.28394
_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 0.29691 0.70309 0.09712 1.00000
  Na2 Na 0.95503 0.04497 0.16110 1.00000
  Na3 Na 0.61647 0.38353 0.49792 1.00000
  Na4 Na 0.38353 0.61647 0.50208 1.00000
  Na5 Na 0.04497 0.95503 0.83890 1.00000
  Na6 Na 0.70309 0.29691 0.90288 1.00000
  Ag1 Ag 0.83213 0.16787 0.68461 1.00000
  Ag2 Ag 0.16787 0.83213 0.31539 1.00000
  Au1 Au 0.41638 0.58362 0.87386 1.00000
  Au2 Au 0.58362 0.41638 0.12614 1.00000
  Au3 Au 0.77873 0.22127 0.30514 1.00000
  Au4 Au 0.22127 0.77873 0.69486 1.00000
Get direct link