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InTeC

Alexandria ALEX

Alex-ID: agm002045472 · Space group: Cm (#8)

Basic Information

Formula
InTeC
Alex-ID
agm002045472
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
170.20
ų
Cell a
3.8239
Å
Cell b
6.2247
Å
Cell c
7.6042
Å
α angle
81.15
°
β angle
89.62
°
γ angle
72.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InTeC
C
2.00 · 33.3%
Te
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.7878
eV/atom
Formation energy
0.5732
eV/atom
Corrected total energy
-26.8313
eV
Raw total energy
-26.8313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1965
eV
DOS at Fermi level
1.7978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4291_spg8

Decomposition

InTe C

Computed at

2021-10-08 18:08:34

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: agm002045472).

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 agm002045472
data_agm002045472
_cell_length_a     3.82392
_cell_length_b     6.22465
_cell_length_c     7.60415
_cell_angle_alpha  81.15131
_cell_angle_beta   89.61783
_cell_angle_gamma  72.27490
_cell_volume       170.19912
_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
  C1 C 0.74922 0.04452 0.58296 1.00000
  C2 C 0.83506 0.87381 0.50312 1.00000
  Te1 Te 0.61258 0.31555 0.97817 1.00000
  Te2 Te 0.97023 0.60718 0.36733 1.00000
  In1 In 0.36805 0.82267 0.04333 1.00000
  In2 In 0.16390 0.21425 0.68209 1.00000
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