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BaLi2SnF8

Alexandria ALEX

Alex-ID: agm004893589 · Space group: P-1 (#2)

Basic Information

Formula
BaLi2SnF8
Alex-ID
agm004893589
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
180.84
ų
Cell a
4.7615
Å
Cell b
5.2008
Å
Cell c
7.6441
Å
α angle
78.97
°
β angle
81.16
°
γ angle
78.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi2SnF8
Ba
1.00 · 8.3%
Li
2.00 · 16.7%
Sn
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-3.2617
eV/atom
Corrected total energy
-60.2579
eV
Raw total energy
-60.2579
eV

Electronic Structure

Indirect band gap
3.8158
eV
Direct band gap
3.8162
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_439_spg2

Decomposition

BaSnF6 LiF

Computed at

2023-01-01 22:26:38.850871

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: agm004893589).

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 agm004893589
data_agm004893589
_cell_length_a     4.76150
_cell_length_b     5.20077
_cell_length_c     7.64411
_cell_angle_alpha  78.97099
_cell_angle_beta   81.16467
_cell_angle_gamma  78.65808
_cell_volume       180.84278
_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 0.50000 1.00000
  Li1 Li 0.45686 0.45343 0.70889 1.00000
  Li2 Li 0.54314 0.54657 0.29111 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  F1 F 0.18068 0.76062 0.21161 1.00000
  F2 F 0.70726 0.76826 0.05204 1.00000
  F3 F 0.79031 0.22308 0.18689 1.00000
  F4 F 0.81932 0.23938 0.78839 1.00000
  F5 F 0.29274 0.23174 0.94796 1.00000
  F6 F 0.20969 0.77692 0.81311 1.00000
  F7 F 0.60951 0.70833 0.49195 1.00000
  F8 F 0.39049 0.29167 0.50805 1.00000
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