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Ba6In2S

Alexandria ALEX

Alex-ID: agm005719682 · Space group: P2_1/c (#14)

Basic Information

Formula
Ba6In2S
Alex-ID
agm005719682
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
858.75
ų
Cell a
8.0739
Å
Cell b
8.9757
Å
Cell c
11.8503
Å
α angle
90.00
°
β angle
89.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6In2S
Ba
12.00 · 66.7%
In
4.00 · 22.2%
S
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.6946
eV/atom
Corrected total energy
-54.9100
eV
Raw total energy
-53.5831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
22.8782
Total magnetisation
2.1894
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Ba3In Ba2In BaS

Computed at

2023-07-09 18:23:04.905815

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: agm005719682).

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 agm005719682
data_agm005719682
_cell_length_a     8.07386
_cell_length_b     8.97565
_cell_length_c     11.85025
_cell_angle_alpha  90.00000
_cell_angle_beta   89.60691
_cell_angle_gamma  90.00000
_cell_volume       858.74574
_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 0.11459 0.03316 0.25020 1.00000
  Ba2 Ba 0.17312 0.30765 0.55684 1.00000
  Ba3 Ba 0.18325 0.31817 0.93863 1.00000
  Ba4 Ba 0.31675 0.81817 0.56137 1.00000
  Ba5 Ba 0.32688 0.80765 0.94315 1.00000
  Ba6 Ba 0.38541 0.53316 0.24980 1.00000
  Ba7 Ba 0.88541 0.96684 0.74980 1.00000
  Ba8 Ba 0.82688 0.69235 0.44315 1.00000
  Ba9 Ba 0.81675 0.68183 0.06137 1.00000
  Ba10 Ba 0.68325 0.18183 0.43863 1.00000
  Ba11 Ba 0.67312 0.19235 0.05685 1.00000
  Ba12 Ba 0.61459 0.46684 0.75020 1.00000
  In1 In 0.03443 0.59333 0.74872 1.00000
  In2 In 0.46557 0.09333 0.75128 1.00000
  In3 In 0.53443 0.90667 0.24872 1.00000
  In4 In 0.96557 0.40667 0.25128 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
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