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Ba(In3Sn2)2

Alexandria ALEX

Alex-ID: agm003661684 · Space group: P-6m2 (#187)

Basic Information

Formula
Ba(In3Sn2)2
Alex-ID
agm003661684
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
335.94
ų
Cell a
5.1486
Å
Cell b
8.6800
Å
Cell c
8.6800
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(In3Sn2)2
Ba
1.00 · 9.1%
In
6.00 · 54.5%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-0.0734
eV/atom
Corrected total energy
-35.3593
eV
Raw total energy
-35.3593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

BaSn5 BaSn2 In

Computed at

2022-04-08 11:29:52.635631

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: agm003661684).

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 agm003661684
data_agm003661684
_cell_length_a     5.14858
_cell_length_b     8.68004
_cell_length_c     8.68004
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.93949
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.53690 0.07380 1.00000
  In2 In 0.50000 0.59099 0.79550 1.00000
  In3 In 0.00000 0.53690 0.46310 1.00000
  In4 In 0.00000 0.92620 0.46310 1.00000
  In5 In 0.50000 0.20450 0.79550 1.00000
  In6 In 0.50000 0.20450 0.40901 1.00000
  Sn1 Sn 0.50000 0.79639 0.59278 1.00000
  Sn2 Sn 0.50000 0.40722 0.20361 1.00000
  Sn3 Sn 0.50000 0.79639 0.20361 1.00000
  Sn4 Sn 0.00000 0.33333 0.66667 1.00000
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