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BaIn2Sn3

Alexandria ALEX

Alex-ID: agm005597698 · Space group: C2/m (#12)

Basic Information

Formula
BaIn2Sn3
Alex-ID
agm005597698
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.04
ų
Cell a
5.3040
Å
Cell b
9.5515
Å
Cell c
7.9041
Å
α angle
105.74
°
β angle
90.00
°
γ angle
106.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIn2Sn3
Ba
2.00 · 16.7%
In
4.00 · 33.3%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.2548
eV/atom
Corrected total energy
-41.9983
eV
Raw total energy
-41.9983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0356
eV
DOS at Fermi level
5.5379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_846_spg12

Decomposition

BaSn5 BaSn2 In

Computed at

2023-08-18 09:37:59.067356

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: agm005597698).

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 agm005597698
data_agm005597698
_cell_length_a     5.30404
_cell_length_b     9.55147
_cell_length_c     7.90408
_cell_angle_alpha  105.73773
_cell_angle_beta   90.00002
_cell_angle_gamma  106.12035
_cell_volume       369.03649
_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 0.11824 0.23648 0.17963 1.00000
  Ba2 Ba 0.88176 0.76352 0.82037 1.00000
  In1 In 0.52679 0.05357 0.82659 1.00000
  In2 In 0.47321 0.94643 0.17341 1.00000
  In3 In 0.23342 0.46685 0.64333 1.00000
  In4 In 0.76658 0.53315 0.35667 1.00000
  Sn1 Sn 0.70382 0.40765 0.94983 1.00000
  Sn2 Sn 0.06235 0.12470 0.66749 1.00000
  Sn3 Sn 0.37125 0.74251 0.47182 1.00000
  Sn4 Sn 0.62875 0.25749 0.52818 1.00000
  Sn5 Sn 0.93765 0.87530 0.33251 1.00000
  Sn6 Sn 0.29618 0.59235 0.05017 1.00000
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