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Sn2B2F

Alexandria ALEX

Alex-ID: agm002958656 · Space group: P4/mbm (#127)

Basic Information

Formula
Sn2B2F
Alex-ID
agm002958656
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
176.97
ų
Cell a
6.8928
Å
Cell b
6.8928
Å
Cell c
3.7248
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2B2F
B
4.00 · 40.0%
Sn
4.00 · 40.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.8456
eV/atom
Formation energy
0.0113
eV/atom
Corrected total energy
-45.4497
eV
Raw total energy
-45.4497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_120_spg127

Decomposition

BF3 Sn B

Computed at

2023-03-24 07:23:34.626039

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: agm002958656).

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 agm002958656
data_agm002958656
_cell_length_a     6.89277
_cell_length_b     6.89277
_cell_length_c     3.72482
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.96753
_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
  B1 B 0.08084 0.58084 0.50000 1.00000
  B2 B 0.58084 0.91916 0.50000 1.00000
  B3 B 0.91916 0.41916 0.50000 1.00000
  B4 B 0.41916 0.08084 0.50000 1.00000
  Sn1 Sn 0.23089 0.73089 0.00000 1.00000
  Sn2 Sn 0.73089 0.76911 0.00000 1.00000
  Sn3 Sn 0.76911 0.26911 0.00000 1.00000
  Sn4 Sn 0.26911 0.23089 0.00000 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
  F2 F 0.50000 0.50000 0.00000 1.00000
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