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Ba2S3

Alexandria ALEX

Alex-ID: agm005507968 · Space group: I4_1md (#109)

Basic Information

Formula
Ba2S3
Alex-ID
agm005507968
Elements
2
Sites
10
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
300.02
ų
Cell a
9.1504
Å
Cell b
9.1504
Å
Cell c
9.1504
Å
α angle
141.08
°
β angle
141.08
°
γ angle
56.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2S3
Ba
4.00 · 40.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-2.0179
eV/atom
Corrected total energy
-52.6344
eV
Raw total energy
-48.6537
eV

Electronic Structure

Indirect band gap
1.6221
eV
Direct band gap
1.6221
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_116_spg109

Decomposition

BaS2 BaS

Computed at

2023-03-20 13:10:04.163912

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: agm005507968).

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 agm005507968
data_agm005507968
_cell_length_a     9.15042
_cell_length_b     9.15042
_cell_length_c     9.15042
_cell_angle_alpha  141.08011
_cell_angle_beta   141.08011
_cell_angle_gamma  56.21692
_cell_volume       300.02234
_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 0.45433 0.95433 0.50000 1.00000
  Ba2 Ba 0.70433 0.70433 0.00000 1.00000
  Ba3 Ba 0.04948 0.54948 0.50000 1.00000
  Ba4 Ba 0.29948 0.29948 0.00000 1.00000
  S1 S 0.81528 0.14228 0.67300 1.00000
  S2 S 0.89228 0.71928 0.82700 1.00000
  S3 S 0.89228 0.06528 0.17300 1.00000
  S4 S 0.46928 0.14228 0.32700 1.00000
  S5 S 0.49883 0.49883 0.00000 1.00000
  S6 S 0.24883 0.74883 0.50000 1.00000
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