Navigation

HEAS Data Platform · Materials Science Database

BaSr5S6

Alexandria ALEX

Alex-ID: agm003676834 · Space group: C2/m (#12)

Basic Information

Formula
BaSr5S6
Alex-ID
agm003676834
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.02
ų
Cell a
7.5096
Å
Cell b
7.5136
Å
Cell c
7.5125
Å
α angle
60.00
°
β angle
80.39
°
γ angle
70.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr5S6
Ba
1.00 · 8.3%
Sr
5.00 · 41.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-2.4573
eV/atom
Corrected total energy
-64.6224
eV
Raw total energy
-60.6417
eV

Electronic Structure

Indirect band gap
2.4147
eV
Direct band gap
2.7902
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

SrS BaS

Computed at

2022-04-10 03:54:16.903720

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: agm003676834).

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 agm003676834
data_agm003676834
_cell_length_a     7.50960
_cell_length_b     7.51361
_cell_length_c     7.51249
_cell_angle_alpha  59.99506
_cell_angle_beta   80.39114
_cell_angle_gamma  70.50086
_cell_volume       346.02488
_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 0.00000 0.00000 1.00000
  Sr1 Sr 0.50000 0.16637 0.66727 1.00000
  Sr2 Sr 0.00000 0.33309 0.33383 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Sr4 Sr 1.00000 0.66691 0.66617 1.00000
  Sr5 Sr 0.50000 0.83363 0.33273 1.00000
  S1 S 0.74565 0.08493 0.34228 1.00000
  S2 S 0.25435 0.57279 0.34228 1.00000
  S3 S 0.25550 0.25698 0.00000 1.00000
  S4 S 0.74450 0.74302 1.00000 1.00000
  S5 S 0.74565 0.42721 0.65772 1.00000
  S6 S 0.25435 0.91507 0.65772 1.00000
Get direct link