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SbF3

Alexandria ALEX

Alex-ID: agm077110451 · Space group: P1 (#1)

Basic Information

Formula
SbF3
Alex-ID
agm077110451
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
290.97
ų
Cell a
4.8192
Å
Cell b
7.3673
Å
Cell c
8.4723
Å
α angle
104.43
°
β angle
91.76
°
γ angle
91.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbF3
Sb
4.00 · 25.0%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-2.7023
eV/atom
Corrected total energy
-76.7728
eV
Raw total energy
-76.7728
eV

Electronic Structure

Indirect band gap
4.5256
eV
Direct band gap
4.5797
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1988_spg74

Decomposition

SbF3

Computed at

2025-02-07 02:40:58

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: agm077110451).

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 agm077110451
data_agm077110451
_cell_length_a     4.81922
_cell_length_b     7.36734
_cell_length_c     8.47229
_cell_angle_alpha  104.42577
_cell_angle_beta   91.76007
_cell_angle_gamma  91.68519
_cell_volume       290.97185
_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
  Sb1 Sb 0.53193 0.01095 0.50191 1.00000
  Sb2 Sb 0.52702 0.00170 0.98897 1.00000
  Sb3 Sb 0.02716 0.50173 0.48868 1.00000
  Sb4 Sb 0.03175 0.51086 0.00161 1.00000
  F1 F 0.80797 0.27341 0.91505 1.00000
  F2 F 0.18299 0.85396 0.00912 1.00000
  F3 F 0.09454 0.49984 0.76058 1.00000
  F4 F 0.85785 0.49756 0.26003 1.00000
  F5 F 0.59498 0.99954 0.26091 1.00000
  F6 F 0.35755 0.99748 0.76045 1.00000
  F7 F 0.81576 0.72539 0.58004 1.00000
  F8 F 0.18192 0.13745 0.48426 1.00000
  F9 F 0.30779 0.77365 0.41538 1.00000
  F10 F 0.68320 0.35383 0.50863 1.00000
  F11 F 0.68160 0.63715 0.98394 1.00000
  F12 F 0.31602 0.22549 0.08044 1.00000
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