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Sn(SbSe2)2

Alexandria ALEX

Alex-ID: agm036730632 · Space group: R3m (#160)

Basic Information

Formula
Sn(SbSe2)2
Alex-ID
agm036730632
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
200.49
ų
Cell a
13.9125
Å
Cell b
13.9125
Å
Cell c
13.9125
Å
α angle
16.99
°
β angle
16.99
°
γ angle
16.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(SbSe2)2
Sn
1.00 · 14.3%
Sb
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.2986
eV/atom
Corrected total energy
-28.3004
eV
Raw total energy
-28.3004
eV

Electronic Structure

Indirect band gap
0.3462
eV
Direct band gap
0.5603
eV
DOS at Fermi level
0.1847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_479_spg8

Decomposition

Sb2Se3 SnSe

Computed at

2025-05-22 20:13:05

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: agm036730632).

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 agm036730632
data_agm036730632
_cell_length_a     13.91251
_cell_length_b     13.91251
_cell_length_c     13.91251
_cell_angle_alpha  16.98588
_cell_angle_beta   16.98588
_cell_angle_gamma  16.98588
_cell_volume       200.48666
_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
  Sn1 Sn 0.57011 0.57011 0.57011 1.00000
  Sb1 Sb 0.42551 0.42551 0.42551 1.00000
  Sb2 Sb 0.00137 0.00137 0.00137 1.00000
  Se1 Se 0.86763 0.86763 0.86763 1.00000
  Se2 Se 0.12889 0.12889 0.12889 1.00000
  Se3 Se 0.71206 0.71206 0.71206 1.00000
  Se4 Se 0.29637 0.29637 0.29637 1.00000
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