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Ba2Sn3Bi4

Alexandria ALEX

Alex-ID: agm005633751 · Space group: P-1 (#2)

Basic Information

Formula
Ba2Sn3Bi4
Alex-ID
agm005633751
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
322.34
ų
Cell a
6.6352
Å
Cell b
6.6843
Å
Cell c
11.1057
Å
α angle
97.86
°
β angle
102.02
°
γ angle
42.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sn3Bi4
Ba
2.00 · 22.2%
Sn
3.00 · 33.3%
Bi
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
-0.3671
eV/atom
Corrected total energy
-34.6815
eV
Raw total energy
-34.6815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0531
eV
DOS at Fermi level
3.7223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_38_spg12

Decomposition

BaBi2 Sn

Computed at

2023-06-28 22:20:45.148956

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: agm005633751).

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 agm005633751
data_agm005633751
_cell_length_a     6.63518
_cell_length_b     6.68426
_cell_length_c     11.10568
_cell_angle_alpha  97.86094
_cell_angle_beta   102.01677
_cell_angle_gamma  42.01689
_cell_volume       322.34344
_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 0.27382 0.36998 0.74111 1.00000
  Ba2 Ba 0.72618 0.63002 0.25889 1.00000
  Sn1 Sn 0.47626 0.30416 0.43828 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.52374 0.69584 0.56172 1.00000
  Bi1 Bi 0.64627 0.69880 0.92210 1.00000
  Bi2 Bi 0.01372 0.92856 0.29701 1.00000
  Bi3 Bi 0.98628 0.07144 0.70299 1.00000
  Bi4 Bi 0.35373 0.30120 0.07790 1.00000
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