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BaInS2

Alexandria ALEX

Alex-ID: agm002181716 · Space group: Pbam (#55)

Basic Information

Formula
BaInS2
Alex-ID
agm002181716
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
492.42
ų
Cell a
5.0809
Å
Cell b
7.4604
Å
Cell c
12.9906
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaInS2
S
8.00 · 50.0%
Ba
4.00 · 25.0%
In
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
-1.5327
eV/atom
Corrected total energy
-76.3128
eV
Raw total energy
-71.0051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0391
eV
DOS at Fermi level
2.1403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_894_spg55

Decomposition

Ba2In2S5 In BaS

Computed at

2018-05-02 17:22:02

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: agm002181716).

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 agm002181716
data_agm002181716
_cell_length_a     5.08088
_cell_length_b     7.46045
_cell_length_c     12.99064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.98348
_cell_volume       492.41837
_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
  S1 S 0.50381 0.07437 0.78278 1.00000
  S2 S 0.49619 0.42563 0.28278 1.00000
  S3 S 0.49619 0.92563 0.21722 1.00000
  S4 S 0.50381 0.57437 0.71722 1.00000
  S5 S 0.00390 0.23958 0.57262 1.00000
  S6 S 0.00390 0.73958 0.92738 1.00000
  S7 S 0.99610 0.76042 0.42738 1.00000
  S8 S 0.99610 0.26042 0.07262 1.00000
  Ba1 Ba 0.00370 0.33824 0.83456 1.00000
  Ba2 Ba 0.99630 0.16176 0.33456 1.00000
  Ba3 Ba 0.99630 0.66176 0.16544 1.00000
  Ba4 Ba 0.00370 0.83824 0.66544 1.00000
  In1 In 0.50373 0.78106 0.89422 1.00000
  In2 In 0.49627 0.21894 0.10578 1.00000
  In3 In 0.49627 0.71894 0.39422 1.00000
  In4 In 0.50373 0.28106 0.60578 1.00000
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