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SbBrF

Alexandria ALEX

Alex-ID: agm003609705 · Space group: P2_1/c (#14)

Basic Information

Formula
SbBrF
Alex-ID
agm003609705
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
408.91
ų
Cell a
8.0902
Å
Cell b
8.9756
Å
Cell c
6.5278
Å
α angle
120.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbBrF
Sb
4.00 · 33.3%
Br
4.00 · 33.3%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3527
eV/atom
Formation energy
-1.1247
eV/atom
Corrected total energy
-42.3598
eV
Raw total energy
-42.3598
eV

Electronic Structure

Indirect band gap
0.2199
eV
Direct band gap
0.2650
eV
DOS at Fermi level
0.9065
Total magnetisation
4.0262
μB

Additional Information

Prototype ID

ABC_7902_spg14

Decomposition

SbBr3 Sb SbF3

Computed at

2022-03-15 19:28:58.672724

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: agm003609705).

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 agm003609705
data_agm003609705
_cell_length_a     8.09020
_cell_length_b     8.97563
_cell_length_c     6.52783
_cell_angle_alpha  120.38545
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.90634
_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 0.83229 0.25827 0.02089 1.00000
  Sb2 Sb 0.33229 0.24173 0.97911 1.00000
  Sb3 Sb 0.16771 0.74173 0.97911 1.00000
  Sb4 Sb 0.66771 0.75827 0.02089 1.00000
  Br1 Br 0.68125 0.22422 0.65250 1.00000
  Br2 Br 0.18125 0.27578 0.34750 1.00000
  Br3 Br 0.31875 0.77578 0.34750 1.00000
  Br4 Br 0.81875 0.72422 0.65250 1.00000
  F1 F 0.55287 0.23359 0.13670 1.00000
  F2 F 0.05287 0.26641 0.86330 1.00000
  F3 F 0.44713 0.76641 0.86330 1.00000
  F4 F 0.94713 0.73359 0.13670 1.00000
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