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Ba2SnF6

Alexandria ALEX

Alex-ID: agm097127533 · Space group: P1 (#1)

Basic Information

Formula
Ba2SnF6
Alex-ID
agm097127533
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
179.67
ų
Cell a
4.4018
Å
Cell b
4.7180
Å
Cell c
9.0073
Å
α angle
76.09
°
β angle
81.75
°
γ angle
88.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SnF6
Ba
2.00 · 22.2%
Sn
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-3.5946
eV/atom
Corrected total energy
-48.7231
eV
Raw total energy
-48.7231
eV

Electronic Structure

Indirect band gap
3.9391
eV
Direct band gap
4.1215
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_69_spg139

Decomposition

BaSnF4 BaF2

Computed at

2025-04-06 22:57:04

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: agm097127533).

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 agm097127533
data_agm097127533
_cell_length_a     4.40179
_cell_length_b     4.71799
_cell_length_c     9.00727
_cell_angle_alpha  76.08696
_cell_angle_beta   81.74860
_cell_angle_gamma  88.82743
_cell_volume       179.67271
_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 0.79072 0.79453 0.03296 1.00000
  Ba2 Ba 0.19634 0.17432 0.36881 1.00000
  Sn1 Sn 0.39750 0.46545 0.73708 1.00000
  F1 F 0.30302 0.46224 0.98389 1.00000
  F2 F 0.65347 0.23787 0.52933 1.00000
  F3 F 0.34121 0.01473 0.83782 1.00000
  F4 F 0.74471 0.21574 0.19946 1.00000
  F5 F 0.83956 0.40469 0.81765 1.00000
  F6 F 0.23346 0.73042 0.24299 1.00000
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