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In3Te4

Alexandria ALEX

Alex-ID: agm010170899 · Space group: R-3m (#166)

Basic Information

Formula
In3Te4
Alex-ID
agm010170899
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
227.83
ų
Cell a
14.2321
Å
Cell b
14.2321
Å
Cell c
14.2321
Å
α angle
17.51
°
β angle
17.51
°
γ angle
17.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Te4
In
3.00 · 42.9%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.2560
eV/atom
Corrected total energy
-22.6679
eV
Raw total energy
-22.6679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_10_spg166

Decomposition

In7Te10 InTe

Computed at

2024-05-11 20:10:43.501226

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: agm010170899).

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 agm010170899
data_agm010170899
_cell_length_a     14.23212
_cell_length_b     14.23212
_cell_length_c     14.23212
_cell_angle_alpha  17.51296
_cell_angle_beta   17.51296
_cell_angle_gamma  17.51296
_cell_volume       227.83153
_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 0.75922 0.75922 0.75922 1.00000
  In2 In 0.24078 0.24078 0.24078 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.37532 0.37532 0.37532 1.00000
  Te2 Te 0.12742 0.12742 0.12742 1.00000
  Te3 Te 0.87258 0.87258 0.87258 1.00000
  Te4 Te 0.62468 0.62468 0.62468 1.00000
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