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BaSbS3

Alexandria ALEX

Alex-ID: agm003705877 · Space group: P2_1/m (#11)

Basic Information

Formula
BaSbS3
Alex-ID
agm003705877
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
272.91
ų
Cell a
4.1221
Å
Cell b
7.7558
Å
Cell c
8.6112
Å
α angle
97.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSbS3
Ba
2.00 · 20.0%
Sb
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1600
eV/atom
Formation energy
-1.2622
eV/atom
Corrected total energy
-49.4771
eV
Raw total energy
-45.4964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1070
eV
DOS at Fermi level
4.2535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3431_spg11

Decomposition

Ba3Sb2S7 BaS5 Ba(SbS2)2

Computed at

2022-04-18 00:56:15.045791

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: agm003705877).

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 agm003705877
data_agm003705877
_cell_length_a     4.12209
_cell_length_b     7.75575
_cell_length_c     8.61124
_cell_angle_alpha  97.55299
_cell_angle_beta   89.99992
_cell_angle_gamma  89.99993
_cell_volume       272.91188
_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 0.32823 0.19150 1.00000
  Ba2 Ba 0.75000 0.67177 0.80850 1.00000
  Sb1 Sb 0.25001 0.82003 0.35830 1.00000
  Sb2 Sb 0.74999 0.17997 0.64170 1.00000
  S1 S 0.75001 0.61486 0.42407 1.00000
  S2 S 0.24999 0.38514 0.57593 1.00000
  S3 S 0.74999 0.29457 0.92210 1.00000
  S4 S 0.25000 0.95183 0.67909 1.00000
  S5 S 0.25001 0.70543 0.07790 1.00000
  S6 S 0.75000 0.04817 0.32091 1.00000
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