Navigation

HEAS Data Platform · Materials Science Database

Cd3Te4

Alexandria ALEX

Alex-ID: agm005485571 · Space group: Pm-3m (#221)

Basic Information

Formula
Cd3Te4
Alex-ID
agm005485571
Elements
2
Sites
7
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
217.72
ų
Cell a
6.0158
Å
Cell b
6.0158
Å
Cell c
6.0158
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Te4
Cd
3.00 · 42.9%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3508
eV/atom
Formation energy
-0.0410
eV/atom
Corrected total energy
-15.6247
eV
Raw total energy
-15.6247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.7763
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

A3B4_107_spg221

Decomposition

CdTe Te

Computed at

2023-03-17 22:44:29.081609

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: agm005485571).

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 agm005485571
data_agm005485571
_cell_length_a     6.01584
_cell_length_b     6.01584
_cell_length_c     6.01584
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.71577
_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 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
  Te3 Te 0.50000 0.00000 0.50000 1.00000
  Te4 Te 0.50000 0.50000 0.00000 1.00000
Get direct link