Navigation

HEAS Data Platform · Materials Science Database

Sr(S4Br)2

Alexandria ALEX

Alex-ID: agm005963987 · Space group: P-1 (#2)

Basic Information

Formula
Sr(S4Br)2
Alex-ID
agm005963987
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
358.10
ų
Cell a
4.4376
Å
Cell b
9.2016
Å
Cell c
10.9525
Å
α angle
57.54
°
β angle
81.94
°
γ angle
71.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(S4Br)2
Sr
1.00 · 9.1%
S
8.00 · 72.7%
Br
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.9383
eV/atom
Corrected total energy
-48.3763
eV
Raw total energy
-43.0686
eV

Electronic Structure

Indirect band gap
1.5856
eV
Direct band gap
1.5856
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_2171_spg2

Decomposition

SrS20 S8Br SrBr2

Computed at

2023-09-30 12:06:31

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: agm005963987).

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 agm005963987
data_agm005963987
_cell_length_a     4.43756
_cell_length_b     9.20163
_cell_length_c     10.95249
_cell_angle_alpha  57.53744
_cell_angle_beta   81.94030
_cell_angle_gamma  71.73076
_cell_volume       358.09846
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  S1 S 0.10264 0.24242 0.45834 1.00000
  S2 S 0.84386 0.41655 0.87967 1.00000
  S3 S 0.84664 0.29015 0.30624 1.00000
  S4 S 0.15336 0.70985 0.69376 1.00000
  S5 S 0.15614 0.58345 0.12033 1.00000
  S6 S 0.89736 0.75758 0.54166 1.00000
  S7 S 0.37185 0.48524 0.30154 1.00000
  S8 S 0.62815 0.51476 0.69846 1.00000
  Br1 Br 0.44183 0.98006 0.19763 1.00000
  Br2 Br 0.55817 0.01994 0.80237 1.00000
Get direct link