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BaS3

Alexandria ALEX

Alex-ID: agm010195563 · Space group: Cmcm (#63)

Basic Information

Formula
BaS3
Alex-ID
agm010195563
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
251.62
ų
Cell a
6.6342
Å
Cell b
6.6342
Å
Cell c
5.9148
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaS3
Ba
2.00 · 25.0%
S
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-1.5353
eV/atom
Corrected total energy
-40.8929
eV
Raw total energy
-36.9122
eV

Electronic Structure

Indirect band gap
1.0577
eV
Direct band gap
1.0577
eV
DOS at Fermi level
-0.0028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_27_spg173

Decomposition

BaS3

Computed at

2024-12-20 15:08:37

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: agm010195563).

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 agm010195563
data_agm010195563
_cell_length_a     6.63424
_cell_length_b     6.63424
_cell_length_c     5.91481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.86103
_cell_volume       251.62162
_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 0.34817 0.65183 0.75000 1.00000
  Ba2 Ba 0.65183 0.34817 0.25000 1.00000
  S1 S 0.24226 0.75774 0.25000 1.00000
  S2 S 0.16610 0.43257 0.25000 1.00000
  S3 S 0.56743 0.83390 0.25000 1.00000
  S4 S 0.75774 0.24226 0.75000 1.00000
  S5 S 0.83390 0.56743 0.75000 1.00000
  S6 S 0.43257 0.16610 0.75000 1.00000
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