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Ba2Sn5

Alexandria ALEX

Alex-ID: agm007844166 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Sn5
Alex-ID
agm007844166
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
252.20
ų
Cell a
11.2362
Å
Cell b
11.2362
Å
Cell c
11.2362
Å
α angle
26.68
°
β angle
26.68
°
γ angle
26.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sn5
Ba
2.00 · 28.6%
Sn
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0910
eV/atom
Formation energy
-0.4125
eV/atom
Corrected total energy
-26.7470
eV
Raw total energy
-26.7470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1192
eV
DOS at Fermi level
4.2454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_23_spg12

Decomposition

BaSn5 BaSn2

Computed at

2024-03-08 02:29:33.216919

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: agm007844166).

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 agm007844166
data_agm007844166
_cell_length_a     11.23621
_cell_length_b     11.23621
_cell_length_c     11.23621
_cell_angle_alpha  26.68237
_cell_angle_beta   26.68237
_cell_angle_gamma  26.68237
_cell_volume       252.19736
_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 0.92386 0.92386 0.92386 1.00000
  Ba2 Ba 0.07614 0.07614 0.07614 1.00000
  Sn1 Sn 0.66369 0.66369 0.66369 1.00000
  Sn2 Sn 0.33631 0.33631 0.33631 1.00000
  Sn3 Sn 0.81000 0.81000 0.81000 1.00000
  Sn4 Sn 0.50000 0.50000 0.50000 1.00000
  Sn5 Sn 0.19000 0.19000 0.19000 1.00000
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