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InSnSe3

Alexandria ALEX

Alex-ID: agm005804287 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
InSnSe3
Alex-ID
agm005804287
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
297.01
ų
Cell a
7.1320
Å
Cell b
6.3355
Å
Cell c
8.7818
Å
α angle
69.45
°
β angle
123.26
°
γ angle
114.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSnSe3
In
2.00 · 20.0%
Sn
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.3930
eV/atom
Corrected total energy
-38.4189
eV
Raw total energy
-38.4189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1129
eV
DOS at Fermi level
2.3810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3353_spg5

Decomposition

SnSe2 In2Se3 SnSe

Computed at

2023-07-05 20:36:20.432090

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: agm005804287).

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 agm005804287
data_agm005804287
_cell_length_a     7.13195
_cell_length_b     6.33552
_cell_length_c     8.78177
_cell_angle_alpha  69.44966
_cell_angle_beta   123.26129
_cell_angle_gamma  114.97528
_cell_volume       297.01129
_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 0.23879 0.25080 0.90662 1.00000
  In2 In 0.76121 0.74920 0.09338 1.00000
  Sn1 Sn 0.27054 0.91140 0.59127 1.00000
  Sn2 Sn 0.72946 0.08860 0.40873 1.00000
  Se1 Se 0.20617 0.31434 0.56956 1.00000
  Se2 Se 0.70895 0.30886 0.07466 1.00000
  Se3 Se 0.23467 0.99432 0.23626 1.00000
  Se4 Se 0.79383 0.68566 0.43044 1.00000
  Se5 Se 0.76533 0.00568 0.76374 1.00000
  Se6 Se 0.29105 0.69114 0.92534 1.00000
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