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BaSr2S3

Alexandria ALEX

Alex-ID: agm005648974 · Space group: Immm (#71)

Basic Information

Formula
BaSr2S3
Alex-ID
agm005648974
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
179.08
ų
Cell a
4.3745
Å
Cell b
6.2236
Å
Cell c
7.5982
Å
α angle
114.18
°
β angle
106.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr2S3
Ba
1.00 · 16.7%
Sr
2.00 · 33.3%
S
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-2.4383
eV/atom
Corrected total energy
-32.3137
eV
Raw total energy
-30.3233
eV

Electronic Structure

Indirect band gap
2.3277
eV
Direct band gap
2.5802
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

SrS BaS

Computed at

2023-08-25 04:15:40.629667

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: agm005648974).

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 agm005648974
data_agm005648974
_cell_length_a     4.37451
_cell_length_b     6.22355
_cell_length_c     7.59823
_cell_angle_alpha  114.17593
_cell_angle_beta   106.73012
_cell_angle_gamma  89.99999
_cell_volume       179.07731
_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
  Ba1 Ba 0.00000 0.50000 0.00000 1.00000
  Sr1 Sr 0.66682 0.16682 0.33363 1.00000
  Sr2 Sr 0.33318 0.83318 0.66637 1.00000
  S1 S 0.32457 0.32457 0.64913 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  S3 S 0.67543 0.67543 0.35087 1.00000
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