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In2Sn2Se

Alexandria ALEX

Alex-ID: agm002944896 · Space group: I4/mmm (#139)

Basic Information

Formula
In2Sn2Se
Alex-ID
agm002944896
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
142.56
ų
Cell a
4.1676
Å
Cell b
4.1676
Å
Cell c
8.7208
Å
α angle
76.18
°
β angle
76.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Sn2Se
Sn
2.00 · 40.0%
Se
1.00 · 20.0%
In
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2607
eV/atom
Formation energy
0.0596
eV/atom
Corrected total energy
-16.7377
eV
Raw total energy
-16.7377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1164
eV
DOS at Fermi level
3.3326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

In4SnSe4 In Sn

Computed at

2023-03-26 19:13:50.853384

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: agm002944896).

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 agm002944896
data_agm002944896
_cell_length_a     4.16764
_cell_length_b     4.16764
_cell_length_c     8.72085
_cell_angle_alpha  76.17561
_cell_angle_beta   76.17561
_cell_angle_gamma  90.00000
_cell_volume       142.56362
_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 0.75000 0.25000 0.50000 1.00000
  Sn2 Sn 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  In1 In 0.40958 0.40958 0.18085 1.00000
  In2 In 0.59042 0.59042 0.81915 1.00000
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