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Co2Ag2TeO6

Alexandria ALEX

Alex-ID: agm033530096 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Co2Ag2TeO6
Alex-ID
agm033530096
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.71
ų
Cell a
5.3969
Å
Cell b
5.3969
Å
Cell c
6.4647
Å
α angle
84.35
°
β angle
95.65
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ag2TeO6
Co
2.00 · 18.2%
Ag
2.00 · 18.2%
Te
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1755
eV/atom
Corrected total energy
-65.7716
eV
Raw total energy
-57.8098
eV

Electronic Structure

Indirect band gap
0.6515
eV
Direct band gap
0.7609
eV
DOS at Fermi level
-0.0498
Total magnetisation
5.9532
μB

Additional Information

Prototype ID

AB2C2D6_1533_spg2

Decomposition

Co2Ag2TeO6

Computed at

2025-01-15 20:06:08

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: agm033530096).

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 agm033530096
data_agm033530096
_cell_length_a     5.39689
_cell_length_b     5.39689
_cell_length_c     6.46471
_cell_angle_alpha  84.34939
_cell_angle_beta   95.65061
_cell_angle_gamma  59.90304
_cell_volume       159.70833
_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 0.66226 0.66226 0.50000 1.00000
  Co2 Co 0.33774 0.33774 0.50000 1.00000
  Ag1 Ag 0.16155 0.16155 0.00000 1.00000
  Ag2 Ag 0.83845 0.83845 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  O1 O 0.65502 0.34498 0.34139 1.00000
  O2 O 0.27315 0.04391 0.33391 1.00000
  O3 O 0.34498 0.65502 0.65861 1.00000
  O4 O 0.95609 0.72685 0.33391 1.00000
  O5 O 0.72685 0.95609 0.66609 1.00000
  O6 O 0.04391 0.27315 0.66609 1.00000
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