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SrSbS2Br

Alexandria ALEX

Alex-ID: agm005010340 · Space group: P2_1/m (#11)

Basic Information

Formula
SrSbS2Br
Alex-ID
agm005010340
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
337.97
ų
Cell a
5.2567
Å
Cell b
7.5387
Å
Cell c
9.0634
Å
α angle
109.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSbS2Br
Sr
2.00 · 20.0%
Sb
2.00 · 20.0%
S
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-1.4303
eV/atom
Corrected total energy
-45.7822
eV
Raw total energy
-43.1283
eV

Electronic Structure

Indirect band gap
1.9997
eV
Direct band gap
2.1653
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1656_spg11

Decomposition

Sr3Sb4S9 Sb2S3 SrBr2

Computed at

2022-08-04 21:06:27.741769

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: agm005010340).

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 agm005010340
data_agm005010340
_cell_length_a     5.25674
_cell_length_b     7.53872
_cell_length_c     9.06337
_cell_angle_alpha  109.78732
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.96568
_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 0.25000 0.71542 0.94424 1.00000
  Sr2 Sr 0.75000 0.28458 0.05576 1.00000
  Sb1 Sb 0.25000 0.66676 0.43287 1.00000
  Sb2 Sb 0.75000 0.33324 0.56713 1.00000
  S1 S 0.75000 0.56591 0.42591 1.00000
  S2 S 0.25000 0.43409 0.57409 1.00000
  S3 S 0.75000 0.51916 0.84458 1.00000
  S4 S 0.25000 0.48084 0.15542 1.00000
  Br1 Br 0.25000 0.05524 0.83538 1.00000
  Br2 Br 0.75000 0.94476 0.16462 1.00000
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