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Ba2In15Sn2

Alexandria ALEX

Alex-ID: agm003301554 · Space group: R-3m (#166)

Basic Information

Formula
Ba2In15Sn2
Alex-ID
agm003301554
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
561.80
ų
Cell a
8.3249
Å
Cell b
8.3249
Å
Cell c
8.3249
Å
α angle
82.07
°
β angle
82.07
°
γ angle
82.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2In15Sn2
Ba
2.00 · 10.5%
In
15.00 · 78.9%
Sn
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-0.1058
eV/atom
Corrected total energy
-55.4059
eV
Raw total energy
-55.4059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

BaIn4 BaSn2 In

Computed at

2022-01-17 23:55:58.911528

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: agm003301554).

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 agm003301554
data_agm003301554
_cell_length_a     8.32493
_cell_length_b     8.32493
_cell_length_c     8.32493
_cell_angle_alpha  82.07092
_cell_angle_beta   82.07092
_cell_angle_gamma  82.07092
_cell_volume       561.80119
_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 0.34058 0.34058 0.34058 1.00000
  Ba2 Ba 0.65942 0.65942 0.65942 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.00000 0.70569 0.29431 1.00000
  In5 In 0.70569 0.29431 0.00000 1.00000
  In6 In 0.29431 0.00000 0.70569 1.00000
  In7 In 0.29431 0.70569 0.00000 1.00000
  In8 In 0.70569 0.00000 0.29431 1.00000
  In9 In 0.00000 0.29431 0.70569 1.00000
  In10 In 0.15602 0.64172 0.64172 1.00000
  In11 In 0.64172 0.64172 0.15602 1.00000
  In12 In 0.64172 0.15602 0.64172 1.00000
  In13 In 0.84398 0.35828 0.35828 1.00000
  In14 In 0.35828 0.35828 0.84398 1.00000
  In15 In 0.35828 0.84398 0.35828 1.00000
  Sn1 Sn 0.09956 0.09956 0.09956 1.00000
  Sn2 Sn 0.90044 0.90044 0.90044 1.00000
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