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In2Sn4Te

Alexandria ALEX

Alex-ID: agm096465533 · Space group: P1 (#1)

Basic Information

Formula
In2Sn4Te
Alex-ID
agm096465533
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
202.35
ų
Cell a
4.4864
Å
Cell b
6.5232
Å
Cell c
8.3645
Å
α angle
86.34
°
β angle
60.43
°
γ angle
103.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Sn4Te
In
2.00 · 28.6%
Sn
4.00 · 57.1%
Te
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
0.0015
eV/atom
Corrected total energy
-24.6820
eV
Raw total energy
-24.6820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1066
eV
DOS at Fermi level
2.6145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_34_spg121

Decomposition

In Sn InTe

Computed at

2025-04-10 20:44:30

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: agm096465533).

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 agm096465533
data_agm096465533
_cell_length_a     4.48639
_cell_length_b     6.52315
_cell_length_c     8.36453
_cell_angle_alpha  86.34202
_cell_angle_beta   60.42652
_cell_angle_gamma  103.47951
_cell_volume       202.35454
_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 0.77490 0.92943 0.92802 1.00000
  In2 In 0.50807 0.07360 0.49435 1.00000
  Sn1 Sn 0.35081 0.62313 0.78265 1.00000
  Sn2 Sn 0.06359 0.77754 0.37611 1.00000
  Sn3 Sn 0.95119 0.35563 0.62778 1.00000
  Sn4 Sn 0.63611 0.52935 0.21935 1.00000
  Te1 Te 0.21532 0.21132 0.07175 1.00000
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