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SbF3

Alexandria ALEX

Alex-ID: agm083857331 · Space group: Pnma (#62)

Basic Information

Formula
SbF3
Alex-ID
agm083857331
Elements
2
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
290.91
ų
Cell a
5.4107
Å
Cell b
7.7908
Å
Cell c
8.7584
Å
α angle
90.00
°
β angle
128.01
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-2.7090
eV/atom
Corrected total energy
-76.8807
eV
Raw total energy
-76.8807
eV

Electronic Structure

Indirect band gap
4.2162
eV
Direct band gap
4.2427
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1291_spg62

Decomposition

SbF3

Computed at

2025-03-01 01:56:57

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: agm083857331).

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 agm083857331
data_agm083857331
_cell_length_a     5.41074
_cell_length_b     7.79079
_cell_length_c     8.75844
_cell_angle_alpha  90.00000
_cell_angle_beta   128.00600
_cell_angle_gamma  90.00000
_cell_volume       290.91171
_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 0.10044 0.21559 0.24950 1.00000
  Sb2 Sb 0.10044 0.28441 0.74950 1.00000
  Sb3 Sb 0.89956 0.78441 0.75050 1.00000
  Sb4 Sb 0.89956 0.71559 0.25050 1.00000
  F1 F 0.78109 0.95526 0.25339 1.00000
  F2 F 0.21891 0.04474 0.74661 1.00000
  F3 F 0.04946 0.20099 0.94553 1.00000
  F4 F 0.34363 0.70529 0.94693 1.00000
  F5 F 0.65637 0.20529 0.55307 1.00000
  F6 F 0.95054 0.70099 0.55447 1.00000
  F7 F 0.21891 0.45526 0.24661 1.00000
  F8 F 0.78109 0.54474 0.75339 1.00000
  F9 F 0.34363 0.79471 0.44693 1.00000
  F10 F 0.04946 0.29901 0.44553 1.00000
  F11 F 0.65637 0.29471 0.05307 1.00000
  F12 F 0.95054 0.79901 0.05447 1.00000
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