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SmSn2F6

Alexandria ALEX

Alex-ID: agm017251429 · Space group: P4_2/mnm (#136)

Basic Information

Formula
SmSn2F6
Alex-ID
agm017251429
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
375.58
ų
Cell a
5.3603
Å
Cell b
5.3603
Å
Cell c
13.0718
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSn2F6
Sm
2.00 · 11.1%
Sn
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2561
eV/atom
Formation energy
-3.0239
eV/atom
Corrected total energy
-96.9353
eV
Raw total energy
-96.9353
eV

Electronic Structure

Indirect band gap
0.2225
eV
Direct band gap
0.3514
eV
DOS at Fermi level
1.0298
Total magnetisation
1.9915
μB

Additional Information

Prototype ID

AB2C6_420_spg14

Decomposition

SnF2 Sn SmF3

Computed at

2024-10-22 07:02:22.397203

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: agm017251429).

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 agm017251429
data_agm017251429
_cell_length_a     5.36026
_cell_length_b     5.36026
_cell_length_c     13.07176
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       375.58285
_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
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.34612 1.00000
  Sn2 Sn 0.50000 0.50000 0.65388 1.00000
  Sn3 Sn 0.00000 0.00000 0.15388 1.00000
  Sn4 Sn 0.00000 0.00000 0.84612 1.00000
  F1 F 0.70265 0.70265 0.12323 1.00000
  F2 F 0.70265 0.70265 0.87677 1.00000
  F3 F 0.68605 0.68605 0.50000 1.00000
  F4 F 0.81395 0.18605 0.00000 1.00000
  F5 F 0.79735 0.20265 0.37677 1.00000
  F6 F 0.79735 0.20265 0.62323 1.00000
  F7 F 0.20265 0.79735 0.37677 1.00000
  F8 F 0.20265 0.79735 0.62323 1.00000
  F9 F 0.18605 0.81395 0.00000 1.00000
  F10 F 0.31395 0.31395 0.50000 1.00000
  F11 F 0.29735 0.29735 0.12323 1.00000
  F12 F 0.29735 0.29735 0.87677 1.00000
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