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BaSn2F8

Alexandria ALEX

Alex-ID: agm082010595 · Space group: Cm (#8)

Basic Information

Formula
BaSn2F8
Alex-ID
agm082010595
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
206.39
ų
Cell a
6.6433
Å
Cell b
6.6433
Å
Cell c
5.1600
Å
α angle
75.44
°
β angle
104.56
°
γ angle
107.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSn2F8
Ba
1.00 · 9.1%
Sn
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-3.1862
eV/atom
Corrected total energy
-56.3408
eV
Raw total energy
-56.3408
eV

Electronic Structure

Indirect band gap
3.3742
eV
Direct band gap
3.6362
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_429_spg12

Decomposition

BaSn2F8

Computed at

2025-02-24 01:36:09

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: agm082010595).

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 agm082010595
data_agm082010595
_cell_length_a     6.64325
_cell_length_b     6.64325
_cell_length_c     5.16000
_cell_angle_alpha  75.43993
_cell_angle_beta   104.56007
_cell_angle_gamma  107.47708
_cell_volume       206.38612
_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 0.05748 0.94252 0.07785 1.00000
  Sn1 Sn 0.37000 0.63000 0.73824 1.00000
  Sn2 Sn 0.72287 0.27713 0.45317 1.00000
  F1 F 0.66685 0.97706 0.69813 1.00000
  F2 F 0.43160 0.20376 0.21993 1.00000
  F3 F 0.79624 0.56840 0.21993 1.00000
  F4 F 0.02294 0.33315 0.69813 1.00000
  F5 F 0.84806 0.15194 0.23903 1.00000
  F6 F 0.15782 0.84218 0.65686 1.00000
  F7 F 0.31594 0.68406 0.31262 1.00000
  F8 F 0.60705 0.39295 0.68568 1.00000
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