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CdCu(TeO4)2

Alexandria ALEX

Alex-ID: agm004886987 · Space group: I-4m2 (#119)

Basic Information

Formula
CdCu(TeO4)2
Alex-ID
agm004886987
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
171.57
ų
Cell a
6.0677
Å
Cell b
6.0677
Å
Cell c
6.0677
Å
α angle
107.92
°
β angle
107.92
°
γ angle
112.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCu(TeO4)2
Cd
1.00 · 8.3%
Cu
1.00 · 8.3%
Te
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2928
eV/atom
Formation energy
-1.0564
eV/atom
Corrected total energy
-63.7098
eV
Raw total energy
-58.0914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2013
Total magnetisation
1.0413
μB

Additional Information

Prototype ID

ABC2D8_243_spg82

Decomposition

CuTeO4 CdTeO4

Computed at

2023-01-06 07:21:18.760138

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: agm004886987).

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 agm004886987
data_agm004886987
_cell_length_a     6.06766
_cell_length_b     6.06766
_cell_length_c     6.06766
_cell_angle_alpha  107.92042
_cell_angle_beta   107.92042
_cell_angle_gamma  112.61944
_cell_volume       171.57405
_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 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75000 0.25000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  O1 O 0.37085 0.06977 0.30108 1.00000
  O2 O 0.31530 0.50555 0.19025 1.00000
  O3 O 0.31530 0.12505 0.80975 1.00000
  O4 O 0.76869 0.06977 0.69892 1.00000
  O5 O 0.87495 0.68470 0.19025 1.00000
  O6 O 0.93023 0.23131 0.30108 1.00000
  O7 O 0.93023 0.62915 0.69892 1.00000
  O8 O 0.49445 0.68470 0.80975 1.00000
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