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Na8SiAg4

Alexandria ALEX

Alex-ID: agm098167779 · Space group: P1 (#1)

Basic Information

Formula
Na8SiAg4
Alex-ID
agm098167779
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
354.78
ų
Cell a
4.4172
Å
Cell b
9.2885
Å
Cell c
10.2168
Å
α angle
122.17
°
β angle
89.07
°
γ angle
90.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8SiAg4
Na
8.00 · 61.5%
Si
1.00 · 7.7%
Ag
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
0.0543
eV/atom
Corrected total energy
-26.6742
eV
Raw total energy
-26.6742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0610
eV
DOS at Fermi level
4.4694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

NaSi Na NaAg2

Computed at

2025-06-17 00:44:06

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: agm098167779).

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 agm098167779
data_agm098167779
_cell_length_a     4.41717
_cell_length_b     9.28848
_cell_length_c     10.21684
_cell_angle_alpha  122.17016
_cell_angle_beta   89.06930
_cell_angle_gamma  90.25631
_cell_volume       354.77619
_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 0.65499 0.71789 0.11278 1.00000
  Na2 Na 0.65378 0.37475 0.23111 1.00000
  Na3 Na 0.64271 0.37253 0.62580 1.00000
  Na4 Na 0.64539 0.78802 0.65772 1.00000
  Na5 Na 0.15161 0.08714 0.28994 1.00000
  Na6 Na 0.14976 0.73837 0.37915 1.00000
  Na7 Na 0.15349 0.70917 0.86928 1.00000
  Na8 Na 0.67242 0.19106 0.83000 1.00000
  Si1 Si 0.65698 0.98648 0.01366 1.00000
  Ag1 Ag 0.15933 0.10025 0.99260 1.00000
  Ag2 Ag 0.16267 0.44320 0.02801 1.00000
  Ag3 Ag 0.14877 0.49960 0.50004 1.00000
  Ag4 Ag 0.64810 0.99156 0.46991 1.00000
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