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Cu3TeO6

Alexandria ALEX

Alex-ID: agm005992250 · Space group: P2_1/c (#14)

Basic Information

Formula
Cu3TeO6
Alex-ID
agm005992250
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
230.42
ų
Cell a
4.8376
Å
Cell b
5.2792
Å
Cell c
9.0426
Å
α angle
90.00
°
β angle
93.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3TeO6
Cu
6.00 · 30.0%
Te
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-1.0543
eV/atom
Corrected total energy
-111.8279
eV
Raw total energy
-103.4004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
8.1970
Total magnetisation
1.1431
μB

Additional Information

Prototype ID

AB3C6_18_spg14

Decomposition

CuTeO4 CuO

Computed at

2023-10-12 05:16:48

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: agm005992250).

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 agm005992250
data_agm005992250
_cell_length_a     4.83758
_cell_length_b     5.27924
_cell_length_c     9.04261
_cell_angle_alpha  90.00000
_cell_angle_beta   93.83699
_cell_angle_gamma  90.00000
_cell_volume       230.41909
_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 0.49902 0.07144 0.70752 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50098 0.92856 0.29248 1.00000
  Cu4 Cu 0.99902 0.42856 0.20752 1.00000
  Cu5 Cu 0.00000 0.00000 0.50000 1.00000
  Cu6 Cu 0.00098 0.57144 0.79248 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.26373 0.75602 0.92694 1.00000
  O2 O 0.29662 0.77053 0.60496 1.00000
  O3 O 0.29740 0.60086 0.31042 1.00000
  O4 O 0.70260 0.39914 0.68958 1.00000
  O5 O 0.70338 0.22947 0.39504 1.00000
  O6 O 0.73627 0.24398 0.07306 1.00000
  O7 O 0.76373 0.74398 0.42694 1.00000
  O8 O 0.79662 0.72947 0.10496 1.00000
  O9 O 0.79740 0.89914 0.81042 1.00000
  O10 O 0.20260 0.10086 0.18958 1.00000
  O11 O 0.20338 0.27053 0.89504 1.00000
  O12 O 0.23627 0.25602 0.57306 1.00000
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