InTeI7
Alexandria ALEXAlex-ID: agm005246924 · Space group: Pna2_1 (#33)
Basic Information
Formula
InTeI7
Alex-ID
agm005246924
Elements
3
Sites
72
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
3,750.44
ų
Cell a
7.6050
Å
Cell b
15.8736
Å
Cell c
31.0674
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
InTeI7
In
8.00 · 11.1%
Te
8.00 · 11.1%
I
56.00 · 77.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.2707
eV/atom
Corrected total energy
-153.5883
eV
Raw total energy
-153.5883
eV
Electronic Structure
Indirect band gap
1.7802
eV
Direct band gap
1.7802
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
ABC7_21_spg33
Decomposition
InTeI7
Computed at
2023-04-30 02:34:11.956551
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: agm005246924).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005246924
data_agm005246924
_cell_length_a 7.60502
_cell_length_b 15.87365
_cell_length_c 31.06745
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3750.44333
_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 0.63367 0.76634 0.61888 1.00000
In2 In 0.27193 0.66917 0.35454 1.00000
In3 In 0.77193 0.83083 0.85454 1.00000
In4 In 0.72807 0.33083 0.85454 1.00000
In5 In 0.13367 0.73366 0.11888 1.00000
In6 In 0.36633 0.23366 0.11888 1.00000
In7 In 0.86633 0.26634 0.61888 1.00000
In8 In 0.22807 0.16917 0.35454 1.00000
Te1 Te 0.63902 0.39422 0.26207 1.00000
Te2 Te 0.55526 0.63062 0.03808 1.00000
Te3 Te 0.13902 0.10578 0.76207 1.00000
Te4 Te 0.86098 0.89422 0.26207 1.00000
Te5 Te 0.36098 0.60578 0.76207 1.00000
Te6 Te 0.94474 0.13062 0.03808 1.00000
Te7 Te 0.44474 0.36938 0.53808 1.00000
Te8 Te 0.05526 0.86938 0.53808 1.00000
I1 I 0.84785 0.90366 0.77528 1.00000
I2 I 0.84036 0.24875 0.26183 1.00000
I3 I 0.83084 0.47550 0.32739 1.00000
I4 I 0.94063 0.20165 0.40570 1.00000
I5 I 0.28778 0.02043 0.69366 1.00000
I6 I 0.29541 0.80402 0.04665 1.00000
I7 I 0.56482 0.93921 0.90350 1.00000
I8 I 0.39367 0.32421 0.34460 1.00000
I9 I 0.05937 0.79835 0.90570 1.00000
I10 I 0.33084 0.02450 0.82739 1.00000
I11 I 0.89367 0.17579 0.84460 1.00000
I12 I 0.34036 0.25125 0.76183 1.00000
I13 I 0.26745 0.76661 0.61653 1.00000
I14 I 0.82202 0.93761 0.47913 1.00000
I15 I 0.43518 0.06079 0.40350 1.00000
I16 I 0.74786 0.98604 0.05218 1.00000
I17 I 0.79541 0.69598 0.54665 1.00000
I18 I 0.71222 0.97957 0.19366 1.00000
I19 I 0.16916 0.52450 0.82739 1.00000
I20 I 0.72111 0.20904 0.97862 1.00000
I21 I 0.79113 0.16985 0.69024 1.00000
I22 I 0.20887 0.83015 0.19024 1.00000
I23 I 0.21222 0.52043 0.69366 1.00000
I24 I 0.34785 0.59634 0.27528 1.00000
I25 I 0.22906 0.07362 0.12511 1.00000
I26 I 0.70887 0.66985 0.69024 1.00000
I27 I 0.32202 0.56239 0.97913 1.00000
I28 I 0.29113 0.33015 0.19024 1.00000
I29 I 0.65964 0.74875 0.26183 1.00000
I30 I 0.60633 0.67579 0.84460 1.00000
I31 I 0.23255 0.26661 0.61653 1.00000
I32 I 0.24786 0.51396 0.55218 1.00000
I33 I 0.17798 0.06239 0.97913 1.00000
I34 I 0.67798 0.43761 0.47913 1.00000
I35 I 0.77889 0.70904 0.97862 1.00000
I36 I 0.78778 0.47957 0.19366 1.00000
I37 I 0.76745 0.73339 0.11653 1.00000
I38 I 0.10633 0.82421 0.34460 1.00000
I39 I 0.15215 0.09634 0.27528 1.00000
I40 I 0.25214 0.01396 0.55218 1.00000
I41 I 0.55937 0.70165 0.40570 1.00000
I42 I 0.44063 0.29835 0.90570 1.00000
I43 I 0.65215 0.40366 0.77528 1.00000
I44 I 0.22111 0.29096 0.47862 1.00000
I45 I 0.93518 0.43921 0.90350 1.00000
I46 I 0.06482 0.56079 0.40350 1.00000
I47 I 0.75214 0.48604 0.05218 1.00000
I48 I 0.15964 0.75125 0.76183 1.00000
I49 I 0.27889 0.79096 0.47862 1.00000
I50 I 0.66916 0.97550 0.32739 1.00000
I51 I 0.72906 0.42638 0.62511 1.00000
I52 I 0.20459 0.30402 0.04665 1.00000
I53 I 0.27094 0.57362 0.12511 1.00000
I54 I 0.77094 0.92638 0.62511 1.00000
I55 I 0.70459 0.19598 0.54665 1.00000
I56 I 0.73255 0.23339 0.11653 1.00000
