Navigation

HEAS Data Platform · Materials Science Database

BaSn5

Alexandria ALEX

Alex-ID: agm003299063 · Space group: Immm (#71)

Basic Information

Formula
BaSn5
Alex-ID
agm003299063
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
188.09
ų
Cell a
4.6270
Å
Cell b
7.0058
Å
Cell c
7.0058
Å
α angle
64.06
°
β angle
70.72
°
γ angle
70.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSn5
Ba
1.00 · 16.7%
Sn
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.2939
eV/atom
Corrected total energy
-23.7006
eV
Raw total energy
-23.7006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0487
eV
DOS at Fermi level
3.3072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_52_spg71

Decomposition

BaSn5

Computed at

2022-01-17 19:40:43.739463

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: agm003299063).

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 agm003299063
data_agm003299063
_cell_length_a     4.62697
_cell_length_b     7.00575
_cell_length_c     7.00575
_cell_angle_alpha  64.06308
_cell_angle_beta   70.71745
_cell_angle_gamma  70.71745
_cell_volume       188.08993
_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 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.83443 0.86530 0.46585 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  Sn3 Sn 0.16557 0.13470 0.53415 1.00000
  Sn4 Sn 0.16557 0.53415 0.13470 1.00000
  Sn5 Sn 0.83443 0.46585 0.86530 1.00000
Get direct link