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InTeCl

Alexandria ALEX

Alex-ID: agm003604451 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
InTeCl
Alex-ID
agm003604451
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
244.20
ų
Cell a
4.5043
Å
Cell b
9.6171
Å
Cell c
6.1481
Å
α angle
113.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InTeCl
In
2.00 · 33.3%
Te
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1857
eV/atom
Formation energy
-0.6842
eV/atom
Corrected total energy
-18.4358
eV
Raw total energy
-18.4358
eV

Electronic Structure

Indirect band gap
0.1917
eV
Direct band gap
0.4448
eV
DOS at Fermi level
0.4105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7615_spg6

Decomposition

InTeCl

Computed at

2022-03-06 13:46:25.721327

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: agm003604451).

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 agm003604451
data_agm003604451
_cell_length_a     4.50426
_cell_length_b     9.61712
_cell_length_c     6.14811
_cell_angle_alpha  113.51657
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       244.20443
_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 0.86128 0.19896 0.14277 1.00000
  In2 In 0.86128 0.76889 0.34570 1.00000
  Te1 Te 0.36129 0.58981 0.51811 1.00000
  Te2 Te 0.36128 0.36071 0.06890 1.00000
  Cl1 Cl 0.86128 0.92989 0.87941 1.00000
  Cl2 Cl 0.86129 0.18955 0.52861 1.00000
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