Navigation

HEAS Data Platform · Materials Science Database

Al2CdTe2

Alexandria ALEX

Alex-ID: agm002907693 · Space group: I4/mmm (#139)

Basic Information

Formula
Al2CdTe2
Alex-ID
agm002907693
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
161.28
ų
Cell a
5.0322
Å
Cell b
5.0322
Å
Cell c
7.2957
Å
α angle
69.83
°
β angle
69.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CdTe2
Te
2.00 · 40.0%
Al
2.00 · 40.0%
Cd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3932
eV/atom
Formation energy
0.0548
eV/atom
Corrected total energy
-14.4240
eV
Raw total energy
-14.4240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1158
eV
DOS at Fermi level
2.5611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Al2CdTe4 CdTe Al

Computed at

2017-06-17 13:40:52

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: agm002907693).

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 agm002907693
data_agm002907693
_cell_length_a     5.03217
_cell_length_b     5.03217
_cell_length_c     7.29566
_cell_angle_alpha  69.82585
_cell_angle_beta   69.82585
_cell_angle_gamma  90.00000
_cell_volume       161.28288
_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
  Te1 Te 0.34719 0.34719 0.30563 1.00000
  Te2 Te 0.65281 0.65281 0.69437 1.00000
  Al1 Al 0.75000 0.25000 0.50000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
Get direct link