InTe
Alexandria ALEXAlex-ID: agm070908263 · Space group: P4_332 (#212)
Basic Information
Formula
InTe
Alex-ID
agm070908263
Elements
2
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,623.91
ų
Cell a
13.7927
Å
Cell b
13.7927
Å
Cell c
13.7927
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
InTe
In
24.00 · 50.0%
Te
24.00 · 50.0%
Energy & Stability
Energy above hull
0.3182
eV/atom
Formation energy
-0.0037
eV/atom
Corrected total energy
-142.0475
eV
Raw total energy
-142.0475
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.9543
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB_11362_spg212
Decomposition
InTe
Computed at
2024-08-07 04:01:23.582095
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: agm070908263).
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 agm070908263
data_agm070908263
_cell_length_a 13.79271
_cell_length_b 13.79271
_cell_length_c 13.79271
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2623.91101
_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 0.68906 0.12648 0.74340 1.00000
In2 In 0.81094 0.87352 0.24340 1.00000
In3 In 0.31094 0.62648 0.75660 1.00000
In4 In 0.18906 0.37352 0.25660 1.00000
In5 In 0.74340 0.68906 0.12648 1.00000
In6 In 0.24340 0.81094 0.87352 1.00000
In7 In 0.75660 0.31094 0.62648 1.00000
In8 In 0.25660 0.18906 0.37352 1.00000
In9 In 0.12648 0.74340 0.68906 1.00000
In10 In 0.87352 0.24340 0.81094 1.00000
In11 In 0.62648 0.75660 0.31094 1.00000
In12 In 0.37352 0.25660 0.18906 1.00000
In13 In 0.37648 0.43906 0.00660 1.00000
In14 In 0.12352 0.56094 0.50660 1.00000
In15 In 0.87648 0.06094 0.99340 1.00000
In16 In 0.62352 0.93906 0.49340 1.00000
In17 In 0.93906 0.49340 0.62352 1.00000
In18 In 0.06094 0.99340 0.87648 1.00000
In19 In 0.56094 0.50660 0.12352 1.00000
In20 In 0.43906 0.00660 0.37648 1.00000
In21 In 0.99340 0.87648 0.06094 1.00000
In22 In 0.49340 0.62352 0.93906 1.00000
In23 In 0.00660 0.37648 0.43906 1.00000
In24 In 0.50660 0.12352 0.56094 1.00000
Te1 Te 0.05038 0.20848 0.31995 1.00000
Te2 Te 0.44962 0.79152 0.81995 1.00000
Te3 Te 0.94962 0.70848 0.18005 1.00000
Te4 Te 0.55038 0.29152 0.68005 1.00000
Te5 Te 0.31995 0.05038 0.20848 1.00000
Te6 Te 0.81995 0.44962 0.79152 1.00000
Te7 Te 0.18005 0.94962 0.70848 1.00000
Te8 Te 0.68005 0.55038 0.29152 1.00000
Te9 Te 0.20848 0.31995 0.05038 1.00000
Te10 Te 0.79152 0.81995 0.44962 1.00000
Te11 Te 0.70848 0.18005 0.94962 1.00000
Te12 Te 0.29152 0.68005 0.55038 1.00000
Te13 Te 0.45848 0.80038 0.43005 1.00000
Te14 Te 0.04152 0.19962 0.93005 1.00000
Te15 Te 0.95848 0.69962 0.56995 1.00000
Te16 Te 0.54152 0.30038 0.06995 1.00000
Te17 Te 0.30038 0.06995 0.54152 1.00000
Te18 Te 0.69962 0.56995 0.95848 1.00000
Te19 Te 0.19962 0.93005 0.04152 1.00000
Te20 Te 0.80038 0.43005 0.45848 1.00000
Te21 Te 0.56995 0.95848 0.69962 1.00000
Te22 Te 0.06995 0.54152 0.30038 1.00000
Te23 Te 0.43005 0.45848 0.80038 1.00000
Te24 Te 0.93005 0.04152 0.19962 1.00000
