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BaSbS2I

Alexandria ALEX

Alex-ID: agm005010470 · Space group: P2_1/m (#11)

Basic Information

Formula
BaSbS2I
Alex-ID
agm005010470
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
393.47
ų
Cell a
5.4062
Å
Cell b
8.3506
Å
Cell c
9.2151
Å
α angle
108.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSbS2I
Ba
2.00 · 20.0%
Sb
2.00 · 20.0%
S
4.00 · 40.0%
I
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-1.3618
eV/atom
Corrected total energy
-45.3185
eV
Raw total energy
-42.6647
eV

Electronic Structure

Indirect band gap
1.7088
eV
Direct band gap
2.0418
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1656_spg11

Decomposition

Ba(SbS2)2 BaI2

Computed at

2022-08-05 00:45:23.758527

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: agm005010470).

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 agm005010470
data_agm005010470
_cell_length_a     5.40619
_cell_length_b     8.35057
_cell_length_c     9.21513
_cell_angle_alpha  108.94857
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       393.47172
_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 0.25000 0.71221 0.93810 1.00000
  Ba2 Ba 0.75000 0.28779 0.06190 1.00000
  Sb1 Sb 0.25000 0.64437 0.42836 1.00000
  Sb2 Sb 0.75000 0.35563 0.57164 1.00000
  S1 S 0.75000 0.56861 0.43443 1.00000
  S2 S 0.25000 0.43139 0.56557 1.00000
  S3 S 0.75000 0.51670 0.84286 1.00000
  S4 S 0.25000 0.48330 0.15714 1.00000
  I1 I 0.25000 0.06082 0.80847 1.00000
  I2 I 0.75000 0.93918 0.19153 1.00000
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