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In3Te5

Alexandria ALEX

Alex-ID: agm005488461 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
In3Te5
Alex-ID
agm005488461
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
236.10
ų
Cell a
6.3943
Å
Cell b
6.3943
Å
Cell c
5.9281
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Te5
In
3.00 · 37.5%
Te
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2858
eV/atom
Formation energy
0.0048
eV/atom
Corrected total energy
-23.9789
eV
Raw total energy
-23.9789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8679
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

In2Te5 In7Te10

Computed at

2023-03-20 09:50:06.806570

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: agm005488461).

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 agm005488461
data_agm005488461
_cell_length_a     6.39428
_cell_length_b     6.39428
_cell_length_c     5.92812
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.07069
_cell_volume       236.10246
_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 0.50000 0.50000 0.00000 1.00000
  In2 In 0.79463 0.20537 0.50000 1.00000
  In3 In 0.20537 0.79463 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.30958 0.30958 0.50000 1.00000
  Te5 Te 0.69042 0.69042 0.50000 1.00000
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