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Sr2SnF

Alexandria ALEX

Alex-ID: agm003637571 · Space group: P2/c (#13)

Basic Information

Formula
Sr2SnF
Alex-ID
agm003637571
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
490.86
ų
Cell a
6.5588
Å
Cell b
6.7004
Å
Cell c
11.2170
Å
α angle
95.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2SnF
Sr
8.00 · 50.0%
Sn
4.00 · 25.0%
F
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1757
eV/atom
Formation energy
-1.8217
eV/atom
Corrected total energy
-64.3563
eV
Raw total energy
-64.3563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1320
eV
DOS at Fermi level
1.5695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_153_spg13

Decomposition

Sr2Sn SrSn SrF2

Computed at

2022-04-14 10:58:16.111851

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: agm003637571).

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 agm003637571
data_agm003637571
_cell_length_a     6.55884
_cell_length_b     6.70041
_cell_length_c     11.21696
_cell_angle_alpha  95.28417
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       490.85594
_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
  Sr1 Sr 0.75702 0.91756 0.91813 1.00000
  Sr2 Sr 0.24298 0.08244 0.08187 1.00000
  Sr3 Sr 0.75702 0.58244 0.58187 1.00000
  Sr4 Sr 0.24298 0.41756 0.41813 1.00000
  Sr5 Sr 0.79543 0.46672 0.15239 1.00000
  Sr6 Sr 0.20457 0.53328 0.84761 1.00000
  Sr7 Sr 0.79543 0.03328 0.34761 1.00000
  Sr8 Sr 0.20457 0.96672 0.65239 1.00000
  Sn1 Sn 0.30532 0.89551 0.36098 1.00000
  Sn2 Sn 0.69468 0.10449 0.63902 1.00000
  Sn3 Sn 0.30532 0.60449 0.13902 1.00000
  Sn4 Sn 0.69468 0.39551 0.86098 1.00000
  F1 F 0.12862 0.59732 0.62987 1.00000
  F2 F 0.87138 0.40268 0.37013 1.00000
  F3 F 0.12862 0.90268 0.87013 1.00000
  F4 F 0.87138 0.09732 0.12987 1.00000
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