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Si4H3N6F

Alexandria ALEX

Alex-ID: agm070936638 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Si4H3N6F
Alex-ID
agm070936638
Elements
4
Sites
14
Space group
Im-3m (#229)
Crystal system
cubic
Volume
119.80
ų
Cell a
5.3788
Å
Cell b
5.3788
Å
Cell c
5.3788
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si4H3N6F
Si
4.00 · 28.6%
H
3.00 · 21.4%
N
6.00 · 42.9%
F
1.00 · 7.1%

Energy & Stability

Energy above hull
2.4879
eV/atom
Formation energy
1.1581
eV/atom
Corrected total energy
-64.3327
eV
Raw total energy
-64.3327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6492
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D6_3_spg229

Decomposition

Si2HN3 SiH6(NF2)2 Si3N4

Computed at

2024-08-14 00:34:40.234343

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: agm070936638).

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 agm070936638
data_agm070936638
_cell_length_a     5.37883
_cell_length_b     5.37883
_cell_length_c     5.37883
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       119.79584
_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 0.50000 0.50000 0.50000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  Si3 Si 0.50000 0.00000 0.00000 1.00000
  Si4 Si 0.00000 0.00000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
  H3 H 0.50000 0.00000 0.50000 1.00000
  N1 N 0.75000 0.25000 0.50000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
  N3 N 0.50000 0.75000 0.25000 1.00000
  N4 N 0.50000 0.25000 0.75000 1.00000
  N5 N 0.25000 0.50000 0.75000 1.00000
  N6 N 0.75000 0.50000 0.25000 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
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