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Cd3(InTe3)2

Alexandria ALEX

Alex-ID: agm005228095 · Space group: C2 (#5)

Basic Information

Formula
Cd3(InTe3)2
Alex-ID
agm005228095
Elements
3
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
403.04
ų
Cell a
7.9479
Å
Cell b
7.9479
Å
Cell c
9.1276
Å
α angle
72.64
°
β angle
72.64
°
γ angle
47.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3(InTe3)2
Cd
3.00 · 27.3%
In
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.3928
eV/atom
Corrected total energy
-31.4809
eV
Raw total energy
-31.4809
eV

Electronic Structure

Indirect band gap
0.6278
eV
Direct band gap
0.6278
eV
DOS at Fermi level
-0.0635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_202_spg5

Decomposition

Cd(InTe2)2 CdTe

Computed at

2023-04-21 10:06:37.556809

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: agm005228095).

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 agm005228095
data_agm005228095
_cell_length_a     7.94787
_cell_length_b     7.94787
_cell_length_c     9.12762
_cell_angle_alpha  72.64478
_cell_angle_beta   72.64478
_cell_angle_gamma  47.68510
_cell_volume       403.04421
_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 0.98790 0.33042 0.68139 1.00000
  Cd2 Cd 0.36788 0.63212 0.50000 1.00000
  Cd3 Cd 0.66958 0.01210 0.31861 1.00000
  In1 In 0.98761 0.34354 0.16055 1.00000
  In2 In 0.65646 0.01239 0.83945 1.00000
  Te1 Te 0.26249 0.04194 0.92904 1.00000
  Te2 Te 0.55373 0.43993 0.78071 1.00000
  Te3 Te 0.91548 0.75260 0.58303 1.00000
  Te4 Te 0.24740 0.08452 0.41697 1.00000
  Te5 Te 0.56007 0.44627 0.21929 1.00000
  Te6 Te 0.95806 0.73751 0.07096 1.00000
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