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SnNF3

Alexandria ALEX

Alex-ID: agm005283826 · Space group: P-1 (#2)

Basic Information

Formula
SnNF3
Alex-ID
agm005283826
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
147.18
ų
Cell a
3.4746
Å
Cell b
6.6745
Å
Cell c
6.6300
Å
α angle
93.86
°
β angle
105.21
°
γ angle
94.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnNF3
Sn
2.00 · 20.0%
N
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.7086
eV/atom
Formation energy
-1.5119
eV/atom
Corrected total energy
-47.5525
eV
Raw total energy
-47.5525
eV

Electronic Structure

Indirect band gap
1.1362
eV
Direct band gap
1.1486
eV
DOS at Fermi level
-0.0064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7180_spg2

Decomposition

SnF3 N2

Computed at

2023-04-21 08:32:04.065066

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: agm005283826).

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 agm005283826
data_agm005283826
_cell_length_a     3.47461
_cell_length_b     6.67449
_cell_length_c     6.62996
_cell_angle_alpha  93.85927
_cell_angle_beta   105.20552
_cell_angle_gamma  94.92430
_cell_volume       147.17981
_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
  Sn1 Sn 0.62646 0.94609 0.77100 1.00000
  Sn2 Sn 0.37354 0.05391 0.22900 1.00000
  N1 N 0.78547 0.87583 0.11149 1.00000
  N2 N 0.21453 0.12417 0.88851 1.00000
  F1 F 0.90925 0.25099 0.23548 1.00000
  F2 F 0.54650 0.18183 0.53380 1.00000
  F3 F 0.23311 0.33222 0.86003 1.00000
  F4 F 0.09075 0.74901 0.76452 1.00000
  F5 F 0.45350 0.81817 0.46620 1.00000
  F6 F 0.76689 0.66778 0.13997 1.00000
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