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InSn2Se3

Alexandria ALEX

Alex-ID: agm005644480 · Space group: I4/mmm (#139)

Basic Information

Formula
InSn2Se3
Alex-ID
agm005644480
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
163.43
ų
Cell a
4.2377
Å
Cell b
4.2377
Å
Cell c
9.5809
Å
α angle
102.78
°
β angle
102.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSn2Se3
In
1.00 · 16.7%
Sn
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.4144
eV/atom
Corrected total energy
-23.7334
eV
Raw total energy
-23.7334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

SnSe InSe

Computed at

2023-08-24 21:02:19.992716

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: agm005644480).

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 agm005644480
data_agm005644480
_cell_length_a     4.23773
_cell_length_b     4.23773
_cell_length_c     9.58091
_cell_angle_alpha  102.77686
_cell_angle_beta   102.77685
_cell_angle_gamma  90.00001
_cell_volume       163.42536
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.33291 0.33291 0.66582 1.00000
  Sn2 Sn 0.66709 0.66709 0.33418 1.00000
  Se1 Se 0.83323 0.83323 0.66646 1.00000
  Se2 Se 0.16677 0.16677 0.33354 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
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