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In2Sn2Te3

Alexandria ALEX

Alex-ID: agm071160004 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
In2Sn2Te3
Alex-ID
agm071160004
Elements
3
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,145.71
ų
Cell a
10.4639
Å
Cell b
10.4639
Å
Cell c
10.4639
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Sn2Te3
In
8.00 · 28.6%
Sn
8.00 · 28.6%
Te
12.00 · 42.9%

Energy & Stability

Energy above hull
0.1661
eV/atom
Formation energy
-0.1003
eV/atom
Corrected total energy
-94.6888
eV
Raw total energy
-94.6888
eV

Electronic Structure

Indirect band gap
0.6265
eV
Direct band gap
0.6741
eV
DOS at Fermi level
-0.5035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_2_spg96

Decomposition

SnTe Sn InTe

Computed at

2024-08-06 22:37:24.843006

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: agm071160004).

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 agm071160004
data_agm071160004
_cell_length_a     10.46385
_cell_length_b     10.46385
_cell_length_c     10.46385
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1145.71074
_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 0.24455 0.24455 0.24455 1.00000
  In2 In 0.25545 0.75545 0.74455 1.00000
  In3 In 0.75545 0.74455 0.25545 1.00000
  In4 In 0.74455 0.25545 0.75545 1.00000
  In5 In 0.49455 0.99455 0.50545 1.00000
  In6 In 0.00545 0.00545 0.00545 1.00000
  In7 In 0.99455 0.50545 0.49455 1.00000
  In8 In 0.50545 0.49455 0.99455 1.00000
  Sn1 Sn 0.80529 0.80529 0.80529 1.00000
  Sn2 Sn 0.69471 0.19471 0.30529 1.00000
  Sn3 Sn 0.19471 0.30529 0.69471 1.00000
  Sn4 Sn 0.30529 0.69471 0.19471 1.00000
  Sn5 Sn 0.05529 0.55529 0.94471 1.00000
  Sn6 Sn 0.44471 0.44471 0.44471 1.00000
  Sn7 Sn 0.55529 0.94471 0.05529 1.00000
  Sn8 Sn 0.94471 0.05529 0.55529 1.00000
  Te1 Te 0.12500 0.28488 0.96512 1.00000
  Te2 Te 0.37500 0.71512 0.46512 1.00000
  Te3 Te 0.87500 0.78488 0.53488 1.00000
  Te4 Te 0.62500 0.21512 0.03488 1.00000
  Te5 Te 0.96512 0.12500 0.28488 1.00000
  Te6 Te 0.46512 0.37500 0.71512 1.00000
  Te7 Te 0.53488 0.87500 0.78488 1.00000
  Te8 Te 0.03488 0.62500 0.21512 1.00000
  Te9 Te 0.28488 0.96512 0.12500 1.00000
  Te10 Te 0.71512 0.46512 0.37500 1.00000
  Te11 Te 0.78488 0.53488 0.87500 1.00000
  Te12 Te 0.21512 0.03488 0.62500 1.00000
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