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Si2AgF8

Alexandria ALEX

Alex-ID: agm005996136 · Space group: P-3 (#147)

Basic Information

Formula
Si2AgF8
Alex-ID
agm005996136
Elements
3
Sites
11
Space group
P-3 (#147)
Crystal system
trigonal
Volume
220.85
ų
Cell a
4.3451
Å
Cell b
7.6507
Å
Cell c
7.6196
Å
α angle
119.32
°
β angle
90.03
°
γ angle
89.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2AgF8
Si
2.00 · 18.2%
Ag
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2234
eV/atom
Formation energy
-2.9511
eV/atom
Corrected total energy
-57.5243
eV
Raw total energy
-57.5243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1713_spg147

Decomposition

Ag SiF4

Computed at

2023-10-17 09:32:52.735368

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: agm005996136).

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 agm005996136
data_agm005996136
_cell_length_a     4.34507
_cell_length_b     7.65071
_cell_length_c     7.61964
_cell_angle_alpha  119.31760
_cell_angle_beta   90.03062
_cell_angle_gamma  89.76616
_cell_volume       220.85405
_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 0.11301 0.33348 0.66756 1.00000
  Si2 Si 0.88699 0.66652 0.33242 1.00000
  Ag1 Ag 0.00000 0.00000 0.99999 1.00000
  F1 F 0.25161 0.66659 0.33240 1.00000
  F2 F 0.74839 0.33341 0.66757 1.00000
  F3 F 0.77703 0.67096 0.13651 1.00000
  F4 F 0.22378 0.13985 0.46986 1.00000
  F5 F 0.22137 0.53177 0.66966 1.00000
  F6 F 0.22297 0.32905 0.86348 1.00000
  F7 F 0.77622 0.86014 0.53013 1.00000
  F8 F 0.77863 0.46823 0.33033 1.00000
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