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Sn6Se

Alexandria ALEX

Alex-ID: agm005405014 · Space group: Im-3m (#229)

Basic Information

Formula
Sn6Se
Alex-ID
agm005405014
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
263.89
ų
Cell a
6.9986
Å
Cell b
6.9986
Å
Cell c
6.9986
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn6Se
Sn
6.00 · 85.7%
Se
1.00 · 14.3%

Energy & Stability

Energy above hull
0.4780
eV/atom
Formation energy
0.3536
eV/atom
Corrected total energy
-25.0322
eV
Raw total energy
-25.0322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7830
Total magnetisation
1.4467
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

SnSe Sn

Computed at

2022-12-15 19:56:31.738509

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: agm005405014).

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 agm005405014
data_agm005405014
_cell_length_a     6.99862
_cell_length_b     6.99862
_cell_length_c     6.99862
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       263.88524
_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 0.25000 0.75000 0.50000 1.00000
  Sn2 Sn 0.50000 0.75000 0.25000 1.00000
  Sn3 Sn 0.25000 0.50000 0.75000 1.00000
  Sn4 Sn 0.75000 0.25000 0.50000 1.00000
  Sn5 Sn 0.50000 0.25000 0.75000 1.00000
  Sn6 Sn 0.75000 0.50000 0.25000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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