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Na6AgAu2

Alexandria ALEX

Alex-ID: agm005644292 · Space group: Immm (#71)

Basic Information

Formula
Na6AgAu2
Alex-ID
agm005644292
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
477.30
ų
Cell a
8.6154
Å
Cell b
8.6154
Å
Cell c
8.6154
Å
α angle
98.95
°
β angle
119.03
°
γ angle
111.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6AgAu2
Na
12.00 · 66.7%
Ag
2.00 · 11.1%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-0.1730
eV/atom
Corrected total energy
-37.7550
eV
Raw total energy
-37.7550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0819
eV
DOS at Fermi level
4.7396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Na4AgAu Na2Au

Computed at

2023-07-08 19:18:15.942922

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: agm005644292).

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 agm005644292
data_agm005644292
_cell_length_a     8.61545
_cell_length_b     8.61545
_cell_length_c     8.61545
_cell_angle_alpha  98.94580
_cell_angle_beta   119.02796
_cell_angle_gamma  111.05497
_cell_volume       477.30037
_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 0.47700 0.28626 0.19074 1.00000
  Na2 Na 0.52300 0.71374 0.80926 1.00000
  Na3 Na 0.90448 0.71374 0.19074 1.00000
  Na4 Na 0.09552 0.28626 0.80926 1.00000
  Na5 Na 0.19188 0.75327 0.94515 1.00000
  Na6 Na 0.80812 0.24673 0.05485 1.00000
  Na7 Na 0.80812 0.75327 0.56139 1.00000
  Na8 Na 0.19188 0.24673 0.43861 1.00000
  Na9 Na 0.30327 0.97105 0.66778 1.00000
  Na10 Na 0.69673 0.02895 0.33222 1.00000
  Na11 Na 0.69673 0.36450 0.66778 1.00000
  Na12 Na 0.30327 0.63550 0.33222 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.37338 0.87338 1.00000
  Au2 Au 0.50000 0.62662 0.12662 1.00000
  Au3 Au 0.33090 0.00000 0.33090 1.00000
  Au4 Au 0.66910 1.00000 0.66910 1.00000
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