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Si5Ag4

Alexandria ALEX

Alex-ID: agm005504732 · Space group: I4/mmm (#139)

Basic Information

Formula
Si5Ag4
Alex-ID
agm005504732
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
151.55
ų
Cell a
6.6660
Å
Cell b
6.6660
Å
Cell c
6.6660
Å
α angle
94.40
°
β angle
94.40
°
γ angle
147.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si5Ag4
Si
5.00 · 55.6%
Ag
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4255
eV/atom
Formation energy
0.4255
eV/atom
Corrected total energy
-34.6909
eV
Raw total energy
-34.6909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0696
eV
DOS at Fermi level
3.9126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Ag Si

Computed at

2023-03-19 15:24:39.338705

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: agm005504732).

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 agm005504732
data_agm005504732
_cell_length_a     6.66596
_cell_length_b     6.66596
_cell_length_c     6.66596
_cell_angle_alpha  94.40334
_cell_angle_beta   94.40334
_cell_angle_gamma  147.82715
_cell_volume       151.54503
_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
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.67493 0.32507 0.00000 1.00000
  Si3 Si 0.32507 0.67493 0.00000 1.00000
  Si4 Si 0.32507 0.32507 0.65015 1.00000
  Si5 Si 0.67493 0.67493 0.34985 1.00000
  Ag1 Ag 0.67175 0.00000 0.67175 1.00000
  Ag2 Ag 0.32825 0.00000 0.32825 1.00000
  Ag3 Ag 0.00000 0.32825 0.32825 1.00000
  Ag4 Ag 0.00000 0.67175 0.67175 1.00000
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