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Sn4BiF12

Alexandria ALEX

Alex-ID: agm099436767 · Space group: P1 (#1)

Basic Information

Formula
Sn4BiF12
Alex-ID
agm099436767
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
336.53
ų
Cell a
4.6100
Å
Cell b
8.6019
Å
Cell c
8.6006
Å
α angle
88.34
°
β angle
85.99
°
γ angle
98.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4BiF12
Sn
4.00 · 23.5%
Bi
1.00 · 5.9%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1077
eV/atom
Formation energy
-2.5804
eV/atom
Corrected total energy
-80.8055
eV
Raw total energy
-80.8055
eV

Electronic Structure

Indirect band gap
0.2654
eV
Direct band gap
0.5608
eV
DOS at Fermi level
0.6363
Total magnetisation
1.0316
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Sn5F12 BiF3 SnF2

Computed at

2025-04-15 12:38:05

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: agm099436767).

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 agm099436767
data_agm099436767
_cell_length_a     4.60998
_cell_length_b     8.60193
_cell_length_c     8.60059
_cell_angle_alpha  88.33783
_cell_angle_beta   85.99467
_cell_angle_gamma  98.14148
_cell_volume       336.53093
_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
  Sn1 Sn 0.21295 0.97855 0.86831 1.00000
  Sn2 Sn 0.87645 0.12563 0.47513 1.00000
  Sn3 Sn 0.10960 0.36464 0.01516 1.00000
  Sn4 Sn 0.81751 0.54171 0.64805 1.00000
  Bi1 Bi 0.48904 0.75054 0.24539 1.00000
  F1 F 0.53771 0.99506 0.34006 1.00000
  F2 F 0.48606 0.00583 0.67371 1.00000
  F3 F 0.44867 0.51000 0.14030 1.00000
  F4 F 0.44909 0.49378 0.80367 1.00000
  F5 F 0.53530 0.86545 0.00380 1.00000
  F6 F 0.54974 0.65453 0.49418 1.00000
  F7 F 0.40071 0.18834 0.99588 1.00000
  F8 F 0.64320 0.31736 0.52012 1.00000
  F9 F 0.97488 0.76358 0.22009 1.00000
  F10 F 0.97862 0.78425 0.76452 1.00000
  F11 F 0.99882 0.25188 0.24765 1.00000
  F12 F 0.99164 0.15888 0.79399 1.00000
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