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BaSnSb3

Alexandria ALEX

Alex-ID: agm005797877 · Space group: C2/m (#12)

Basic Information

Formula
BaSnSb3
Alex-ID
agm005797877
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.78
ų
Cell a
4.9466
Å
Cell b
11.5424
Å
Cell c
11.5387
Å
α angle
136.73
°
β angle
102.45
°
γ angle
102.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSnSb3
Ba
2.00 · 20.0%
Sn
2.00 · 20.0%
Sb
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1812
eV/atom
Formation energy
-0.2731
eV/atom
Corrected total energy
-39.3163
eV
Raw total energy
-39.3163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0923
eV
DOS at Fermi level
3.1724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7809_spg8

Decomposition

BaSb3 Ba2(SnSb2)3

Computed at

2023-07-05 21:07:34.480675

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: agm005797877).

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 agm005797877
data_agm005797877
_cell_length_a     4.94661
_cell_length_b     11.54237
_cell_length_c     11.53872
_cell_angle_alpha  136.73338
_cell_angle_beta   102.45251
_cell_angle_gamma  102.64690
_cell_volume       364.78026
_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 0.92948 0.32177 0.14112 1.00000
  Ba2 Ba 0.92868 0.77345 0.68925 1.00000
  Sn1 Sn 0.54950 0.90671 0.27502 1.00000
  Sn2 Sn 0.31127 0.18933 0.55606 1.00000
  Sb1 Sb 0.43050 0.90129 0.56287 1.00000
  Sb2 Sb 0.20805 0.45263 0.57462 1.00000
  Sb3 Sb 0.64706 0.88749 0.00983 1.00000
  Sb4 Sb 0.65020 0.64261 0.25587 1.00000
  Sb5 Sb 0.42783 0.19403 0.26760 1.00000
  Sb6 Sb 0.21125 0.20788 0.82051 1.00000
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