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SbF3

Alexandria ALEX

Alex-ID: agm078077987 · Space group: Cc (#9)

Basic Information

Formula
SbF3
Alex-ID
agm078077987
Elements
2
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
288.06
ų
Cell a
8.5206
Å
Cell b
8.5206
Å
Cell c
8.8714
Å
α angle
58.29
°
β angle
121.71
°
γ angle
147.70
°

Composition

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

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-2.7021
eV/atom
Corrected total energy
-76.7693
eV
Raw total energy
-76.7693
eV

Electronic Structure

Indirect band gap
4.5095
eV
Direct band gap
4.5095
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5549_spg9

Decomposition

SbF3

Computed at

2025-01-09 09:57:44

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: agm078077987).

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 agm078077987
data_agm078077987
_cell_length_a     8.52062
_cell_length_b     8.52062
_cell_length_c     8.87145
_cell_angle_alpha  58.29499
_cell_angle_beta   121.70501
_cell_angle_gamma  147.70273
_cell_volume       288.05879
_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 0.02800 0.09786 0.95830 1.00000
  Sb2 Sb 0.90214 0.97200 0.45830 1.00000
  Sb3 Sb 0.51103 0.08082 0.48787 1.00000
  Sb4 Sb 0.91918 0.48897 0.98787 1.00000
  F1 F 0.63444 0.86863 0.79038 1.00000
  F2 F 0.11039 0.65834 0.48044 1.00000
  F3 F 0.34166 0.88961 0.98044 1.00000
  F4 F 0.13137 0.36556 0.29038 1.00000
  F5 F 0.62748 0.01732 0.39775 1.00000
  F6 F 0.25863 0.10313 0.50407 1.00000
  F7 F 0.89687 0.74137 0.00407 1.00000
  F8 F 0.98268 0.37252 0.89775 1.00000
  F9 F 0.81278 0.59356 0.72624 1.00000
  F10 F 0.40644 0.18722 0.22624 1.00000
  F11 F 0.82215 0.88348 0.15380 1.00000
  F12 F 0.11652 0.17785 0.65380 1.00000
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