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ZnCdTe3O8

Alexandria ALEX

Alex-ID: agm021787906 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
ZnCdTe3O8
Alex-ID
agm021787906
Elements
4
Sites
26
Space group
C2 (#5)
Crystal system
monoclinic
Volume
441.19
ų
Cell a
7.2314
Å
Cell b
7.2314
Å
Cell c
12.1721
Å
α angle
82.12
°
β angle
97.88
°
γ angle
135.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCdTe3O8
Zn
2.00 · 7.7%
Cd
2.00 · 7.7%
Te
6.00 · 23.1%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.5653
eV/atom
Corrected total energy
-143.2825
eV
Raw total energy
-132.0458
eV

Electronic Structure

Indirect band gap
3.3268
eV
Direct band gap
3.3426
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D8_26_spg5

Decomposition

Cd2Te3O8 Zn2Te3O8

Computed at

2025-04-01 14:26:11

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: agm021787906).

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 agm021787906
data_agm021787906
_cell_length_a     7.23137
_cell_length_b     7.23137
_cell_length_c     12.17214
_cell_angle_alpha  82.11746
_cell_angle_beta   97.88254
_cell_angle_gamma  135.50261
_cell_volume       441.19302
_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
  Zn1 Zn 0.48867 0.93432 0.41031 1.00000
  Zn2 Zn 0.93432 0.48867 0.58969 1.00000
  Cd1 Cd 0.51748 0.06564 0.10181 1.00000
  Cd2 Cd 0.06564 0.51748 0.89819 1.00000
  Te1 Te 0.84244 0.54473 0.31051 1.00000
  Te2 Te 0.54473 0.84244 0.68949 1.00000
  Te3 Te 0.17957 0.44013 0.19485 1.00000
  Te4 Te 0.44013 0.17957 0.80515 1.00000
  Te5 Te 0.39590 0.39590 0.50000 1.00000
  Te6 Te 0.62725 0.62725 0.00000 1.00000
  O1 O 0.20111 0.71370 0.21908 1.00000
  O2 O 0.71370 0.20111 0.78092 1.00000
  O3 O 0.76059 0.23009 0.29233 1.00000
  O4 O 0.23009 0.76059 0.70767 1.00000
  O5 O 0.48585 0.34697 0.10868 1.00000
  O6 O 0.34697 0.48585 0.89132 1.00000
  O7 O 0.52621 0.68341 0.39579 1.00000
  O8 O 0.68341 0.52621 0.60421 1.00000
  O9 O 0.52448 0.29591 0.39756 1.00000
  O10 O 0.29591 0.52448 0.60244 1.00000
  O11 O 0.48117 0.71266 0.10277 1.00000
  O12 O 0.71266 0.48117 0.89723 1.00000
  O13 O 0.08793 0.67740 0.43767 1.00000
  O14 O 0.67740 0.08793 0.56233 1.00000
  O15 O 0.93776 0.29885 0.06938 1.00000
  O16 O 0.29885 0.93776 0.93062 1.00000
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