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Ba3(SnSb2)2

Alexandria ALEX

Alex-ID: agm005643625 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(SnSb2)2
Alex-ID
agm005643625
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.10
ų
Cell a
5.0207
Å
Cell b
8.1862
Å
Cell c
8.9551
Å
α angle
103.85
°
β angle
106.30
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(SnSb2)2
Ba
3.00 · 33.3%
Sn
2.00 · 22.2%
Sb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-0.6781
eV/atom
Corrected total energy
-36.3666
eV
Raw total energy
-36.3666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1859
eV
DOS at Fermi level
2.7796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_360_spg12

Decomposition

Ba5(SnSb3)2 Ba(SnSb)2

Computed at

2023-06-28 21:28:53.802941

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: agm005643625).

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 agm005643625
data_agm005643625
_cell_length_a     5.02066
_cell_length_b     8.18620
_cell_length_c     8.95514
_cell_angle_alpha  103.85042
_cell_angle_beta   106.29615
_cell_angle_gamma  90.00976
_cell_volume       342.10164
_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 0.13262 0.56050 0.26509 1.00000
  Ba2 Ba 0.86738 0.43950 0.73491 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.66273 0.00410 0.32619 1.00000
  Sn2 Sn 0.33727 0.99590 0.67381 1.00000
  Sb1 Sb 0.50693 0.68517 0.01413 1.00000
  Sb2 Sb 0.22212 0.21237 0.44475 1.00000
  Sb3 Sb 0.49307 0.31483 0.98587 1.00000
  Sb4 Sb 0.77788 0.78763 0.55525 1.00000
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