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BaSnF4

Alexandria ALEX

Alex-ID: agm003200440 · Space group: R-3m (#166)

Basic Information

Formula
BaSnF4
Alex-ID
agm003200440
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
112.66
ų
Cell a
7.3858
Å
Cell b
7.3858
Å
Cell c
7.3858
Å
α angle
34.06
°
β angle
34.06
°
γ angle
34.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSnF4
Ba
1.00 · 16.7%
Sn
1.00 · 16.7%
F
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-3.3405
eV/atom
Corrected total energy
-31.6507
eV
Raw total energy
-31.6507
eV

Electronic Structure

Indirect band gap
3.7857
eV
Direct band gap
3.9799
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_26_spg166

Decomposition

BaSnF4

Computed at

2021-12-03 01:12:25.977688

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: agm003200440).

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 agm003200440
data_agm003200440
_cell_length_a     7.38580
_cell_length_b     7.38580
_cell_length_c     7.38580
_cell_angle_alpha  34.05993
_cell_angle_beta   34.05993
_cell_angle_gamma  34.05993
_cell_volume       112.65890
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  F1 F 0.62055 0.62055 0.62055 1.00000
  F2 F 0.13026 0.13026 0.13026 1.00000
  F3 F 0.86974 0.86974 0.86974 1.00000
  F4 F 0.37945 0.37945 0.37945 1.00000
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