Navigation

HEAS Data Platform · Materials Science Database

SNF3

Alexandria ALEX

Alex-ID: agm005228502 · Space group: Pnma (#62)

Basic Information

Formula
SNF3
Alex-ID
agm005228502
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
351.75
ų
Cell a
6.3542
Å
Cell b
7.3460
Å
Cell c
7.5355
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SNF3
S
4.00 · 20.0%
N
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3547
eV/atom
Formation energy
-1.2923
eV/atom
Corrected total energy
-91.2118
eV
Raw total energy
-88.5580
eV

Electronic Structure

Indirect band gap
4.0500
eV
Direct band gap
4.0500
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0330
μB

Additional Information

Prototype ID

ABC3_4533_spg62

Decomposition

SN SF4 N2

Computed at

2023-05-08 07:13:55.471578

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: agm005228502).

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 agm005228502
data_agm005228502
_cell_length_a     6.35423
_cell_length_b     7.34603
_cell_length_c     7.53551
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.74515
_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
  S1 S 0.25000 0.00463 0.16906 1.00000
  S2 S 0.75000 0.99537 0.83094 1.00000
  S3 S 0.75000 0.50463 0.33094 1.00000
  S4 S 0.25000 0.49537 0.66906 1.00000
  N1 N 0.25000 0.62463 0.52805 1.00000
  N2 N 0.75000 0.37537 0.47195 1.00000
  N3 N 0.75000 0.12463 0.97195 1.00000
  N4 N 0.25000 0.87537 0.02805 1.00000
  F1 F 0.06726 0.01430 0.31211 1.00000
  F2 F 0.93274 0.98570 0.68789 1.00000
  F3 F 0.93274 0.51430 0.18789 1.00000
  F4 F 0.56726 0.98570 0.68789 1.00000
  F5 F 0.06726 0.48570 0.81211 1.00000
  F6 F 0.43274 0.01430 0.31211 1.00000
  F7 F 0.43274 0.48570 0.81211 1.00000
  F8 F 0.56726 0.51430 0.18789 1.00000
  F9 F 0.25000 0.21857 0.13539 1.00000
  F10 F 0.75000 0.78143 0.86461 1.00000
  F11 F 0.75000 0.71857 0.36461 1.00000
  F12 F 0.25000 0.28143 0.63539 1.00000
Get direct link