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CuTe(AuO4)2

Alexandria ALEX

Alex-ID: agm004887326 · Space group: I-4m2 (#119)

Basic Information

Formula
CuTe(AuO4)2
Alex-ID
agm004887326
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
148.31
ų
Cell a
5.7924
Å
Cell b
5.7924
Å
Cell c
5.7924
Å
α angle
112.66
°
β angle
112.66
°
γ angle
103.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuTe(AuO4)2
Cu
1.00 · 8.3%
Te
1.00 · 8.3%
Au
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4508
eV/atom
Formation energy
-0.3906
eV/atom
Corrected total energy
-58.2089
eV
Raw total energy
-52.5906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5987
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC2D8_296_spg119

Decomposition

CuTeO4 TeO3 CuO5 Au2O3

Computed at

2023-01-06 07:39:19.030517

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: agm004887326).

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 agm004887326
data_agm004887326
_cell_length_a     5.79238
_cell_length_b     5.79238
_cell_length_c     5.79238
_cell_angle_alpha  112.66417
_cell_angle_beta   112.66417
_cell_angle_gamma  103.25832
_cell_volume       148.30615
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.75000 0.25000 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  O1 O 0.33079 0.01773 0.31306 1.00000
  O2 O 0.27740 0.46891 0.19150 1.00000
  O3 O 0.27740 0.08590 0.80850 1.00000
  O4 O 0.70468 0.01773 0.68694 1.00000
  O5 O 0.91410 0.72260 0.19150 1.00000
  O6 O 0.98227 0.29532 0.31306 1.00000
  O7 O 0.98227 0.66921 0.68694 1.00000
  O8 O 0.53109 0.72260 0.80850 1.00000
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