Navigation

HEAS Data Platform · Materials Science Database

Ba3S2I

Alexandria ALEX

Alex-ID: agm005754547 · Space group: Cmcm (#63)

Basic Information

Formula
Ba3S2I
Alex-ID
agm005754547
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
496.35
ų
Cell a
4.9212
Å
Cell b
8.3198
Å
Cell c
12.6905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3S2I
Ba
6.00 · 50.0%
S
4.00 · 33.3%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1878
eV/atom
Formation energy
-1.8783
eV/atom
Corrected total energy
-53.6859
eV
Raw total energy
-51.0321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0615
eV
DOS at Fermi level
3.7704
Total magnetisation
1.8660
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

Ba2SI BaS

Computed at

2023-08-25 03:22:24.230972

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: agm005754547).

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 agm005754547
data_agm005754547
_cell_length_a     4.92120
_cell_length_b     8.31978
_cell_length_c     12.69049
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.20269
_cell_volume       496.34613
_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 0.62334 0.24669 0.05437 1.00000
  Ba2 Ba 0.07388 0.14775 0.75000 1.00000
  Ba3 Ba 0.62334 0.24669 0.44563 1.00000
  Ba4 Ba 0.92612 0.85225 0.25000 1.00000
  Ba5 Ba 0.37666 0.75331 0.94563 1.00000
  Ba6 Ba 0.37666 0.75331 0.55437 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.52720 0.05440 0.25000 1.00000
  S4 S 0.47280 0.94560 0.75000 1.00000
  I1 I 0.25242 0.50485 0.25000 1.00000
  I2 I 0.74758 0.49515 0.75000 1.00000
Get direct link