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In2Te3

Alexandria ALEX

Alex-ID: agm005254859 · Space group: Imm2 (#44)

Basic Information

Formula
In2Te3
Alex-ID
agm005254859
Elements
2
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
189.13
ų
Cell a
4.4525
Å
Cell b
6.3538
Å
Cell c
7.7301
Å
α angle
65.72
°
β angle
73.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Te3
In
2.00 · 40.0%
Te
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.2933
eV/atom
Corrected total energy
-16.4306
eV
Raw total energy
-16.4306
eV

Electronic Structure

Indirect band gap
0.1017
eV
Direct band gap
0.1522
eV
DOS at Fermi level
0.3105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_215_spg44

Decomposition

In2Te5 In7Te10

Computed at

2023-04-20 19:13:32.709483

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: agm005254859).

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 agm005254859
data_agm005254859
_cell_length_a     4.45247
_cell_length_b     6.35379
_cell_length_c     7.73008
_cell_angle_alpha  65.72270
_cell_angle_beta   73.26197
_cell_angle_gamma  90.00000
_cell_volume       189.13493
_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 0.50644 0.74578 0.98713 1.00000
  In2 In 0.82679 0.06598 0.34642 1.00000
  Te1 Te 0.01656 0.04585 0.96688 1.00000
  Te2 Te 0.66656 0.62955 0.66688 1.00000
  Te3 Te 0.31666 0.34583 0.36668 1.00000
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