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Na(Al4Ag3)2

Alexandria ALEX

Alex-ID: agm006045397 · Space group: R-3 (#148)

Basic Information

Formula
Na(Al4Ag3)2
Alex-ID
agm006045397
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
277.34
ų
Cell a
6.9413
Å
Cell b
6.9413
Å
Cell c
6.9413
Å
α angle
68.15
°
β angle
68.15
°
γ angle
68.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Al4Ag3)2
Na
1.00 · 6.7%
Al
8.00 · 53.3%
Ag
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
0.0084
eV/atom
Corrected total energy
-48.2652
eV
Raw total energy
-48.2651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_63_spg148

Decomposition

Na(AlAg2)4 Al2Ag Na(AlAg)2

Computed at

2023-08-31 08:21:27.516196

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: agm006045397).

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 agm006045397
data_agm006045397
_cell_length_a     6.94132
_cell_length_b     6.94132
_cell_length_c     6.94132
_cell_angle_alpha  68.15405
_cell_angle_beta   68.15405
_cell_angle_gamma  68.15404
_cell_volume       277.33830
_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
  Al1 Al 0.19105 0.54000 0.85755 1.00000
  Al2 Al 0.14245 0.80895 0.46000 1.00000
  Al3 Al 0.46000 0.14245 0.80895 1.00000
  Al4 Al 0.77091 0.77091 0.77091 1.00000
  Al5 Al 0.22909 0.22909 0.22909 1.00000
  Al6 Al 0.54000 0.85755 0.19105 1.00000
  Al7 Al 0.85755 0.19105 0.54000 1.00000
  Al8 Al 0.80895 0.46000 0.14245 1.00000
  Ag1 Ag 0.15587 0.33657 0.60097 1.00000
  Ag2 Ag 0.39903 0.84413 0.66343 1.00000
  Ag3 Ag 0.66343 0.39903 0.84413 1.00000
  Ag4 Ag 0.33657 0.60097 0.15587 1.00000
  Ag5 Ag 0.60097 0.15587 0.33657 1.00000
  Ag6 Ag 0.84413 0.66343 0.39903 1.00000
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