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SnNF3

Alexandria ALEX

Alex-ID: agm005244974 · Space group: R-3m (#166)

Basic Information

Formula
SnNF3
Alex-ID
agm005244974
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
192.87
ų
Cell a
6.2363
Å
Cell b
6.2363
Å
Cell c
6.7909
Å
α angle
62.23
°
β angle
62.23
°
γ angle
60.04
°

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
1.1592
eV/atom
Formation energy
-1.0612
eV/atom
Corrected total energy
-43.0464
eV
Raw total energy
-43.0464
eV

Electronic Structure

Indirect band gap
0.3929
eV
Direct band gap
0.3957
eV
DOS at Fermi level
0.3430
Total magnetisation
5.9996
μB

Additional Information

Prototype ID

ABC3_3_spg155

Decomposition

SnF3 N2

Computed at

2023-04-21 07:34:31.242383

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: agm005244974).

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 agm005244974
data_agm005244974
_cell_length_a     6.23635
_cell_length_b     6.23635
_cell_length_c     6.79093
_cell_angle_alpha  62.23371
_cell_angle_beta   62.23371
_cell_angle_gamma  60.03554
_cell_volume       192.86997
_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 0.66580 0.66689 0.00105 1.00000
  Sn2 Sn 0.33311 0.33420 0.99895 1.00000
  N1 N 0.89497 0.89631 0.30767 1.00000
  N2 N 0.10369 0.10503 0.69233 1.00000
  F1 F 0.42649 0.42677 0.21616 1.00000
  F2 F 0.57323 0.57351 0.78384 1.00000
  F3 F 0.57238 0.07329 0.78384 1.00000
  F4 F 0.92671 0.42762 0.21616 1.00000
  F5 F 0.42548 0.92785 0.21618 1.00000
  F6 F 0.07215 0.57452 0.78382 1.00000
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