Cd2TeS
Alexandria ALEXAlex-ID: agm071082736 · Space group: P4_332 (#212)
Basic Information
Formula
Cd2TeS
Alex-ID
agm071082736
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,082.83
ų
Cell a
12.7708
Å
Cell b
12.7708
Å
Cell c
12.7708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cd2TeS
Cd
24.00 · 50.0%
Te
12.00 · 25.0%
S
12.00 · 25.0%
Energy & Stability
Energy above hull
0.2503
eV/atom
Formation energy
-0.4620
eV/atom
Corrected total energy
-131.5726
eV
Raw total energy
-123.6110
eV
Electronic Structure
Indirect band gap
0.8294
eV
Direct band gap
0.8344
eV
DOS at Fermi level
-0.8142
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2_11068_spg212
Decomposition
CdTe CdS
Computed at
2024-08-07 09:31:49.622144
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: agm071082736).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071082736
data_agm071082736
_cell_length_a 12.77079
_cell_length_b 12.77079
_cell_length_c 12.77079
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2082.82909
_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 0.75409 0.01042 0.21445 1.00000
Cd2 Cd 0.74591 0.98958 0.71445 1.00000
Cd3 Cd 0.24591 0.51042 0.28555 1.00000
Cd4 Cd 0.25409 0.48958 0.78555 1.00000
Cd5 Cd 0.21445 0.75409 0.01042 1.00000
Cd6 Cd 0.71445 0.74591 0.98958 1.00000
Cd7 Cd 0.28555 0.24591 0.51042 1.00000
Cd8 Cd 0.78555 0.25409 0.48958 1.00000
Cd9 Cd 0.01042 0.21445 0.75409 1.00000
Cd10 Cd 0.98958 0.71445 0.74591 1.00000
Cd11 Cd 0.51042 0.28555 0.24591 1.00000
Cd12 Cd 0.48958 0.78555 0.25409 1.00000
Cd13 Cd 0.26042 0.50409 0.53555 1.00000
Cd14 Cd 0.23958 0.49591 0.03555 1.00000
Cd15 Cd 0.76042 0.99591 0.46445 1.00000
Cd16 Cd 0.73958 0.00409 0.96445 1.00000
Cd17 Cd 0.00409 0.96445 0.73958 1.00000
Cd18 Cd 0.99591 0.46445 0.76042 1.00000
Cd19 Cd 0.49591 0.03555 0.23958 1.00000
Cd20 Cd 0.50409 0.53555 0.26042 1.00000
Cd21 Cd 0.46445 0.76042 0.99591 1.00000
Cd22 Cd 0.96445 0.73958 0.00409 1.00000
Cd23 Cd 0.53555 0.26042 0.50409 1.00000
Cd24 Cd 0.03555 0.23958 0.49591 1.00000
Te1 Te 0.12500 0.34608 0.90392 1.00000
Te2 Te 0.37500 0.65392 0.40392 1.00000
Te3 Te 0.87500 0.84608 0.59608 1.00000
Te4 Te 0.62500 0.15392 0.09608 1.00000
Te5 Te 0.90392 0.12500 0.34608 1.00000
Te6 Te 0.40392 0.37500 0.65392 1.00000
Te7 Te 0.59608 0.87500 0.84608 1.00000
Te8 Te 0.09608 0.62500 0.15392 1.00000
Te9 Te 0.34608 0.90392 0.12500 1.00000
Te10 Te 0.65392 0.40392 0.37500 1.00000
Te11 Te 0.84608 0.59608 0.87500 1.00000
Te12 Te 0.15392 0.09608 0.62500 1.00000
S1 S 0.12500 0.58810 0.66190 1.00000
S2 S 0.37500 0.41190 0.16190 1.00000
S3 S 0.87500 0.08810 0.83810 1.00000
S4 S 0.62500 0.91190 0.33810 1.00000
S5 S 0.66190 0.12500 0.58810 1.00000
S6 S 0.16190 0.37500 0.41190 1.00000
S7 S 0.83810 0.87500 0.08810 1.00000
S8 S 0.33810 0.62500 0.91190 1.00000
S9 S 0.58810 0.66190 0.12500 1.00000
S10 S 0.41190 0.16190 0.37500 1.00000
S11 S 0.08810 0.83810 0.87500 1.00000
S12 S 0.91190 0.33810 0.62500 1.00000
