Navigation

HEAS Data Platform · Materials Science Database

Sb4S8F

Alexandria ALEX

Alex-ID: agm097345157 · Space group: P1 (#1)

Basic Information

Formula
Sb4S8F
Alex-ID
agm097345157
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
379.18
ų
Cell a
4.0806
Å
Cell b
9.0458
Å
Cell c
12.3092
Å
α angle
74.43
°
β angle
62.17
°
γ angle
92.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb4S8F
Sb
4.00 · 30.8%
S
8.00 · 61.5%
F
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-0.7774
eV/atom
Corrected total energy
-61.0358
eV
Raw total energy
-55.7281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1521_spg8

Decomposition

SbS9 SbS2 SbF3

Computed at

2025-06-21 16:32:53

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: agm097345157).

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 agm097345157
data_agm097345157
_cell_length_a     4.08058
_cell_length_b     9.04583
_cell_length_c     12.30922
_cell_angle_alpha  74.42792
_cell_angle_beta   62.16572
_cell_angle_gamma  92.60690
_cell_volume       379.18070
_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 0.27849 0.98804 0.94323 1.00000
  Sb2 Sb 0.02104 0.53537 0.03597 1.00000
  Sb3 Sb 0.94898 0.39647 0.35578 1.00000
  Sb4 Sb 0.13258 0.97411 0.62120 1.00000
  S1 S 0.29707 0.33863 0.14156 1.00000
  S2 S 0.71799 0.60968 0.23365 1.00000
  S3 S 0.61241 0.61430 0.62912 1.00000
  S4 S 0.57235 0.12195 0.70324 1.00000
  S5 S 0.83381 0.84281 0.50048 1.00000
  S6 S 0.42669 0.17587 0.40031 1.00000
  S7 S 0.33673 0.50010 0.57203 1.00000
  S8 S 0.64238 0.77371 0.92311 1.00000
  F1 F 0.67949 0.12895 0.94032 1.00000
Get direct link