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Cd(InTe2)2

Alexandria ALEX

Alex-ID: agm002142196 · Space group: P-42m (#111)

Alexandria Database API

Basic Information

Formula
Cd(InTe2)2
Alex-ID
agm002142196
Elements
3
Sites
7
Space group
P-42m (#111)
Crystal system
tetragonal
Volume
258.88
ų
Cell a
6.3350
Å
Cell b
6.3350
Å
Cell c
6.4507
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(InTe2)2
Cd
1.00 · 14.3%
Te
4.00 · 57.1%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.3650
eV/atom
Corrected total energy
-21.5846
eV
Raw total energy
-21.5846
eV

Electronic Structure

Indirect band gap
0.7101
eV
Direct band gap
0.7101
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Cd(InTe2)2

Computed at

2018-05-28 02:18:08

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: agm002142196).

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 agm002142196
data_agm002142196
_cell_length_a     6.33501
_cell_length_b     6.33501
_cell_length_c     6.45068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.88099
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.72548 0.27452 0.77167 1.00000
  Te2 Te 0.27452 0.27452 0.22833 1.00000
  Te3 Te 0.27452 0.72548 0.77167 1.00000
  Te4 Te 0.72548 0.72548 0.22833 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
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