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SnBiF7

Alexandria ALEX

Alex-ID: agm024160147 · Space group: P-1 (#2)

Basic Information

Formula
SnBiF7
Alex-ID
agm024160147
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
329.26
ų
Cell a
6.5943
Å
Cell b
6.8660
Å
Cell c
8.3562
Å
α angle
79.73
°
β angle
77.72
°
γ angle
63.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnBiF7
Sn
2.00 · 11.1%
Bi
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8150
eV/atom
Corrected total energy
-86.3251
eV
Raw total energy
-86.3251
eV

Electronic Structure

Indirect band gap
4.1677
eV
Direct band gap
4.3521
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC7_235_spg2

Decomposition

SnBiF7

Computed at

2024-12-18 02:24:15

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: agm024160147).

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 agm024160147
data_agm024160147
_cell_length_a     6.59432
_cell_length_b     6.86600
_cell_length_c     8.35621
_cell_angle_alpha  79.72655
_cell_angle_beta   77.71944
_cell_angle_gamma  63.47362
_cell_volume       329.25980
_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 0.69086 0.74030 0.77057 1.00000
  Sn2 Sn 0.30914 0.25970 0.22943 1.00000
  Bi1 Bi 0.41933 0.33192 0.68222 1.00000
  Bi2 Bi 0.58067 0.66808 0.31778 1.00000
  F1 F 0.62309 0.02332 0.25039 1.00000
  F2 F 0.37691 0.97668 0.74961 1.00000
  F3 F 0.31501 0.67025 0.53794 1.00000
  F4 F 0.68499 0.32975 0.46206 1.00000
  F5 F 0.59019 0.49660 0.80114 1.00000
  F6 F 0.40981 0.50340 0.19886 1.00000
  F7 F 0.25817 0.28458 0.47443 1.00000
  F8 F 0.74183 0.71542 0.52557 1.00000
  F9 F 0.76512 0.00141 0.72807 1.00000
  F10 F 0.23488 0.99859 0.27193 1.00000
  F11 F 0.01670 0.52584 0.77771 1.00000
  F12 F 0.98330 0.47416 0.22229 1.00000
  F13 F 0.35707 0.25752 0.98684 1.00000
  F14 F 0.64293 0.74248 0.01316 1.00000
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