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Ba4Sn(BiSb)2

Alexandria ALEX

Alex-ID: agm004565985 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba4Sn(BiSb)2
Alex-ID
agm004565985
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.21
ų
Cell a
4.8381
Å
Cell b
8.8986
Å
Cell c
8.8986
Å
α angle
70.10
°
β angle
89.54
°
γ angle
89.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Sn(BiSb)2
Ba
4.00 · 44.4%
Sn
1.00 · 11.1%
Bi
2.00 · 22.2%
Sb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1656
eV/atom
Formation energy
-0.6857
eV/atom
Corrected total energy
-33.8720
eV
Raw total energy
-33.8720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0331
eV
DOS at Fermi level
5.0772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_180_spg12

Decomposition

BaSb Ba2Bi3 BaSn2 Ba5Sb4

Computed at

2022-06-19 21:01:15.505888

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: agm004565985).

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 agm004565985
data_agm004565985
_cell_length_a     4.83812
_cell_length_b     8.89862
_cell_length_c     8.89862
_cell_angle_alpha  70.09586
_cell_angle_beta   89.54294
_cell_angle_gamma  89.54294
_cell_volume       360.20609
_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 0.18752 0.63493 0.10871 1.00000
  Ba2 Ba 0.81248 0.89129 0.36507 1.00000
  Ba3 Ba 0.81248 0.36507 0.89129 1.00000
  Ba4 Ba 0.18752 0.10871 0.63493 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.30112 0.58636 0.58636 1.00000
  Bi2 Bi 0.69888 0.41364 0.41364 1.00000
  Sb1 Sb 0.34812 0.21903 0.21903 1.00000
  Sb2 Sb 0.65188 0.78097 0.78097 1.00000
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