Navigation

HEAS Data Platform · Materials Science Database

SbH2F6

Alexandria ALEX

Alex-ID: agm005685256 · Space group: C2/c (#15)

Basic Information

Formula
SbH2F6
Alex-ID
agm005685256
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
280.55
ų
Cell a
5.0208
Å
Cell b
8.1611
Å
Cell c
8.1611
Å
α angle
58.37
°
β angle
81.44
°
γ angle
81.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbH2F6
Sb
2.00 · 11.1%
H
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1573
eV/atom
Formation energy
-2.1705
eV/atom
Corrected total energy
-77.3197
eV
Raw total energy
-77.3197
eV

Electronic Structure

Indirect band gap
0.3777
eV
Direct band gap
0.3819
eV
DOS at Fermi level
1.2507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2448_spg15

Decomposition

SbH7F12 Sb2F7 SbF4

Computed at

2023-07-07 08:45:57.604012

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: agm005685256).

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 agm005685256
data_agm005685256
_cell_length_a     5.02080
_cell_length_b     8.16110
_cell_length_c     8.16108
_cell_angle_alpha  58.36958
_cell_angle_beta   81.43580
_cell_angle_gamma  81.43580
_cell_volume       280.55387
_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 0.25000 0.15685 0.84315 1.00000
  Sb2 Sb 0.75000 0.84315 0.15685 1.00000
  H1 H 0.05797 0.70317 0.74045 1.00000
  H2 H 0.44203 0.25955 0.29683 1.00000
  H3 H 0.94203 0.29683 0.25955 1.00000
  H4 H 0.55797 0.74045 0.70317 1.00000
  F1 F 0.37780 0.79200 0.66525 1.00000
  F2 F 0.12220 0.33475 0.20800 1.00000
  F3 F 0.62220 0.20800 0.33475 1.00000
  F4 F 0.87780 0.66525 0.79200 1.00000
  F5 F 0.88343 0.76631 0.39906 1.00000
  F6 F 0.61657 0.60094 0.23369 1.00000
  F7 F 0.11657 0.23369 0.60094 1.00000
  F8 F 0.38343 0.39906 0.76631 1.00000
  F9 F 0.11432 0.85273 0.99606 1.00000
  F10 F 0.38568 0.00394 0.14727 1.00000
  F11 F 0.88568 0.14727 0.00394 1.00000
  F12 F 0.61432 0.99606 0.85273 1.00000
Get direct link