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In(Sn2Sb)4

Alexandria ALEX

Alex-ID: agm097913428 · Space group: Cm (#8)

Basic Information

Formula
In(Sn2Sb)4
Alex-ID
agm097913428
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
397.00
ų
Cell a
5.8551
Å
Cell b
9.1108
Å
Cell c
8.7306
Å
α angle
121.45
°
β angle
91.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(Sn2Sb)4
In
1.00 · 7.7%
Sn
8.00 · 61.5%
Sb
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
0.0673
eV/atom
Corrected total energy
-50.4071
eV
Raw total energy
-50.4071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_543_spg12

Decomposition

Sn4Sb3 Sn InSb

Computed at

2025-06-16 04:05:48

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: agm097913428).

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 agm097913428
data_agm097913428
_cell_length_a     5.85513
_cell_length_b     9.11078
_cell_length_c     8.73055
_cell_angle_alpha  121.44819
_cell_angle_beta   91.96896
_cell_angle_gamma  89.99898
_cell_volume       396.99736
_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
  In1 In 0.63309 0.04990 0.09955 1.00000
  Sn1 Sn 0.24171 0.18058 0.36161 1.00000
  Sn2 Sn 0.33341 0.16306 0.80879 1.00000
  Sn3 Sn 0.28920 0.67484 0.34968 1.00000
  Sn4 Sn 0.33355 0.64576 0.80890 1.00000
  Sn5 Sn 0.65314 0.40201 0.16570 1.00000
  Sn6 Sn 0.67825 0.32108 0.64211 1.00000
  Sn7 Sn 0.65300 0.76398 0.16580 1.00000
  Sn8 Sn 0.65174 0.83318 0.66644 1.00000
  Sb1 Sb 0.09895 0.97991 0.95984 1.00000
  Sb2 Sb 0.96431 0.99491 0.49515 1.00000
  Sb3 Sb 0.00498 0.49081 0.98149 1.00000
  Sb4 Sb 0.96468 0.49998 0.49495 1.00000
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