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Co3TeO8

Alexandria ALEX

Alex-ID: agm005238140 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Co3TeO8
Alex-ID
agm005238140
Elements
3
Sites
24
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
253.86
ų
Cell a
5.6985
Å
Cell b
5.6985
Å
Cell c
9.0268
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3TeO8
Co
6.00 · 25.0%
Te
2.00 · 8.3%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-1.2675
eV/atom
Corrected total energy
-158.7763
eV
Raw total energy
-136.2956
eV

Electronic Structure

Indirect band gap
0.3843
eV
Direct band gap
0.5789
eV
DOS at Fermi level
-0.0414
Total magnetisation
2.0848
μB

Additional Information

Prototype ID

AB3C8_23_spg186

Decomposition

CoTeO4 Co3O4 CoO8

Computed at

2023-05-10 02:05:51.655039

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: agm005238140).

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 agm005238140
data_agm005238140
_cell_length_a     5.69854
_cell_length_b     5.69854
_cell_length_c     9.02676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       253.85769
_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 0.17032 0.82968 0.21613 1.00000
  Co2 Co 0.17032 0.34064 0.21613 1.00000
  Co3 Co 0.65936 0.82968 0.21613 1.00000
  Co4 Co 0.34064 0.17032 0.71613 1.00000
  Co5 Co 0.82968 0.65936 0.71613 1.00000
  Co6 Co 0.82968 0.17032 0.71613 1.00000
  Te1 Te 0.33333 0.66667 0.49318 1.00000
  Te2 Te 0.66667 0.33333 0.99318 1.00000
  O1 O 0.16080 0.83920 0.59525 1.00000
  O2 O 0.03235 0.51617 0.33813 1.00000
  O3 O 0.33333 0.66667 0.11323 1.00000
  O4 O 0.00000 0.00000 0.30269 1.00000
  O5 O 0.00000 0.00000 0.80269 1.00000
  O6 O 0.16080 0.32161 0.59525 1.00000
  O7 O 0.48383 0.96765 0.33813 1.00000
  O8 O 0.48383 0.51617 0.33813 1.00000
  O9 O 0.32161 0.16080 0.09525 1.00000
  O10 O 0.67839 0.83920 0.59525 1.00000
  O11 O 0.51617 0.48383 0.83813 1.00000
  O12 O 0.51617 0.03235 0.83813 1.00000
  O13 O 0.66667 0.33333 0.61323 1.00000
  O14 O 0.83920 0.67839 0.09525 1.00000
  O15 O 0.96765 0.48383 0.83813 1.00000
  O16 O 0.83920 0.16080 0.09525 1.00000
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