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NaAg6

Alexandria ALEX

Alex-ID: agm005405233 · Space group: Im-3m (#229)

Basic Information

Formula
NaAg6
Alex-ID
agm005405233
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
213.72
ų
Cell a
6.5236
Å
Cell b
6.5236
Å
Cell c
6.5236
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAg6
Na
1.00 · 14.3%
Ag
6.00 · 85.7%

Energy & Stability

Energy above hull
0.5274
eV/atom
Formation energy
0.4900
eV/atom
Corrected total energy
-14.9968
eV
Raw total energy
-14.9968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

NaAg2 Ag

Computed at

2022-12-15 19:44:25.597866

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: agm005405233).

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 agm005405233
data_agm005405233
_cell_length_a     6.52358
_cell_length_b     6.52358
_cell_length_c     6.52358
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       213.71588
_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
  Ag1 Ag 0.25000 0.75000 0.50000 1.00000
  Ag2 Ag 0.50000 0.75000 0.25000 1.00000
  Ag3 Ag 0.25000 0.50000 0.75000 1.00000
  Ag4 Ag 0.75000 0.25000 0.50000 1.00000
  Ag5 Ag 0.50000 0.25000 0.75000 1.00000
  Ag6 Ag 0.75000 0.50000 0.25000 1.00000
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