Co3Cu3(TeO8)2

Alexandria ALEX

Alex-ID: agm003231007 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Co3Cu3(TeO8)2

Alex-ID

agm003231007

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

263.54

Å³

Cell a

5.7428

Cell b

5.7890

Cell c

9.1330

α angle

91.87

β angle

90.00

γ angle

119.71

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Co3Cu3(TeO8)2

3.00 · 12.5%

2.00 · 8.3%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.1042

eV/atom

Formation energy

-1.0757

eV/atom

Corrected total energy

-145.2820

Raw total energy

-128.4233

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0006

DOS at Fermi level

6.6951

Total magnetisation

1.4959

μB

Additional Information

Prototype ID

A2B3C3D16_1_spg8

Decomposition

Cu5O6 CoTeO4 CuO5 Co3O4

Computed at

2021-12-11 05:51:29.310905

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: agm003231007).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003231007
data_agm003231007
_cell_length_a     5.74283
_cell_length_b     5.78902
_cell_length_c     9.13305
_cell_angle_alpha  91.86970
_cell_angle_beta   89.99772
_cell_angle_gamma  119.70680
_cell_volume       263.53997
_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
  Co1 Co 0.82943 0.65877 0.78582 1.00000
  Co2 Co 0.66001 0.82762 0.28677 1.00000
  Co3 Co 0.16772 0.82756 0.28681 1.00000
  Cu1 Cu 0.82976 0.16381 0.78678 1.00000
  Cu2 Cu 0.33388 0.16403 0.78682 1.00000
  Cu3 Cu 0.16578 0.33134 0.28739 1.00000
  Te1 Te 0.67161 0.34356 0.50746 1.00000
  Te2 Te 0.33284 0.66529 0.01203 1.00000
  O1 O 0.83543 0.16103 0.40769 1.00000
  O2 O 0.52083 0.04272 0.65106 1.00000
  O3 O 0.67302 0.34673 0.88373 1.00000
  O4 O 0.99109 0.98172 0.69388 1.00000
  O5 O 0.99339 0.98673 0.19361 1.00000
  O6 O 0.32531 0.16123 0.40763 1.00000
  O7 O 0.97300 0.50259 0.65618 1.00000
  O8 O 0.53020 0.50375 0.65595 1.00000
  O9 O 0.16192 0.32352 0.90623 1.00000
  O10 O 0.83689 0.67356 0.40081 1.00000
  O11 O 0.49070 0.52250 0.15838 1.00000
  O12 O 0.03236 0.52221 0.15854 1.00000
  O13 O 0.33660 0.67286 0.38504 1.00000
  O14 O 0.66828 0.82745 0.90913 1.00000
  O15 O 0.48127 0.96257 0.16728 1.00000
  O16 O 0.15891 0.82688 0.90926 1.00000

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