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Ga6SnSe8

Alexandria ALEX

Alex-ID: agm072867844 · Space group: R-3 (#148)

Basic Information

Formula
Ga6SnSe8
Alex-ID
agm072867844
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
449.51
ų
Cell a
8.2507
Å
Cell b
8.2507
Å
Cell c
8.2507
Å
α angle
66.10
°
β angle
66.10
°
γ angle
66.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga6SnSe8
Ga
6.00 · 40.0%
Sn
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
-0.4716
eV/atom
Corrected total energy
-57.1778
eV
Raw total energy
-57.1778
eV

Electronic Structure

Indirect band gap
0.8121
eV
Direct band gap
1.1249
eV
DOS at Fermi level
-0.2458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_344_spg148

Decomposition

Ga4SnSe7 SnSe GaSe

Computed at

2024-10-06 06:06:31.800628

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: agm072867844).

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 agm072867844
data_agm072867844
_cell_length_a     8.25073
_cell_length_b     8.25073
_cell_length_c     8.25073
_cell_angle_alpha  66.09691
_cell_angle_beta   66.09691
_cell_angle_gamma  66.09691
_cell_volume       449.51087
_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
  Ga1 Ga 0.06844 0.55061 0.33404 1.00000
  Ga2 Ga 0.33404 0.06844 0.55061 1.00000
  Ga3 Ga 0.55061 0.33404 0.06844 1.00000
  Ga4 Ga 0.93156 0.44939 0.66596 1.00000
  Ga5 Ga 0.66596 0.93156 0.44939 1.00000
  Ga6 Ga 0.44939 0.66596 0.93156 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.25087 0.25087 0.25087 1.00000
  Se2 Se 0.74913 0.74913 0.74913 1.00000
  Se3 Se 0.78522 0.20482 0.24541 1.00000
  Se4 Se 0.24541 0.78522 0.20482 1.00000
  Se5 Se 0.20482 0.24541 0.78522 1.00000
  Se6 Se 0.21478 0.79518 0.75459 1.00000
  Se7 Se 0.75459 0.21478 0.79518 1.00000
  Se8 Se 0.79518 0.75459 0.21478 1.00000
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