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CdTe5Pb4

Alexandria ALEX

Alex-ID: agm006089239 · Space group: I4/mmm (#139)

Basic Information

Formula
CdTe5Pb4
Alex-ID
agm006089239
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
340.11
ų
Cell a
4.5969
Å
Cell b
4.5969
Å
Cell c
16.4199
Å
α angle
98.05
°
β angle
98.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdTe5Pb4
Cd
1.00 · 10.0%
Te
5.00 · 50.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.3674
eV/atom
Corrected total energy
-35.1397
eV
Raw total energy
-35.1397
eV

Electronic Structure

Indirect band gap
0.3265
eV
Direct band gap
0.8081
eV
DOS at Fermi level
0.3597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

TePb CdTe

Computed at

2023-10-10 20:04:02

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: agm006089239).

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 agm006089239
data_agm006089239
_cell_length_a     4.59692
_cell_length_b     4.59692
_cell_length_c     16.41986
_cell_angle_alpha  98.04672
_cell_angle_beta   98.04672
_cell_angle_gamma  89.99999
_cell_volume       340.11249
_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 0.09418 0.09418 0.18836 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.90582 0.90582 0.81164 1.00000
  Te4 Te 0.29957 0.29957 0.59913 1.00000
  Te5 Te 0.70043 0.70043 0.40087 1.00000
  Pb1 Pb 0.40218 0.40218 0.80437 1.00000
  Pb2 Pb 0.80119 0.80119 0.60239 1.00000
  Pb3 Pb 0.19881 0.19881 0.39761 1.00000
  Pb4 Pb 0.59782 0.59782 0.19563 1.00000
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