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In3TeI7

Alexandria ALEX

Alex-ID: agm005961449 · Space group: Cm (#8)

Basic Information

Formula
In3TeI7
Alex-ID
agm005961449
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
464.54
ų
Cell a
8.5267
Å
Cell b
8.5216
Å
Cell c
8.5262
Å
α angle
75.42
°
β angle
60.00
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3TeI7
In
3.00 · 27.3%
Te
1.00 · 9.1%
I
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.4191
eV/atom
Corrected total energy
-26.9119
eV
Raw total energy
-26.9119
eV

Electronic Structure

Indirect band gap
1.1058
eV
Direct band gap
1.1608
eV
DOS at Fermi level
-0.0267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_240_spg8

Decomposition

InTeI InI3

Computed at

2023-08-11 23:36:37.846540

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: agm005961449).

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 agm005961449
data_agm005961449
_cell_length_a     8.52672
_cell_length_b     8.52160
_cell_length_c     8.52622
_cell_angle_alpha  75.41502
_cell_angle_beta   59.99833
_cell_angle_gamma  59.98003
_cell_volume       464.54199
_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 0.05827 0.27001 0.61345 1.00000
  In2 In 0.58448 0.74359 0.61596 1.00000
  In3 In 0.05597 0.74359 0.61596 1.00000
  Te1 Te 0.78393 0.58343 0.84871 1.00000
  I1 I 0.35200 0.92265 0.37336 1.00000
  I2 I 0.28878 0.59326 0.82918 1.00000
  I3 I 0.85718 0.91390 0.37173 1.00000
  I4 I 0.28774 0.08241 0.83166 1.00000
  I5 I 0.79820 0.08241 0.83166 1.00000
  I6 I 0.34949 0.42365 0.36856 1.00000
  I7 I 0.85830 0.42365 0.36856 1.00000
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