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Ag2TeO6

Alexandria ALEX

Alex-ID: agm005231879 · Space group: Cc (#9)

Basic Information

Formula
Ag2TeO6
Alex-ID
agm005231879
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
258.52
ų
Cell a
8.6757
Å
Cell b
8.6757
Å
Cell c
6.2001
Å
α angle
83.53
°
β angle
83.53
°
γ angle
143.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2TeO6
Ag
4.00 · 22.2%
Te
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
-0.6965
eV/atom
Corrected total energy
-89.7244
eV
Raw total energy
-81.2969
eV

Electronic Structure

Indirect band gap
0.4174
eV
Direct band gap
0.4866
eV
DOS at Fermi level
0.0297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3596_spg9

Decomposition

AgTeO4 AgO5 AgO

Computed at

2023-05-07 18:58:24.276563

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: agm005231879).

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 agm005231879
data_agm005231879
_cell_length_a     8.67569
_cell_length_b     8.67569
_cell_length_c     6.20013
_cell_angle_alpha  83.53354
_cell_angle_beta   83.53354
_cell_angle_gamma  143.56908
_cell_volume       258.52122
_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
  Ag1 Ag 0.32538 0.41579 0.35673 1.00000
  Ag2 Ag 0.51772 0.94344 0.16094 1.00000
  Ag3 Ag 0.41579 0.32538 0.85673 1.00000
  Ag4 Ag 0.94344 0.51772 0.66094 1.00000
  Te1 Te 0.69460 0.93833 0.57706 1.00000
  Te2 Te 0.93833 0.69460 0.07706 1.00000
  O1 O 0.65378 0.84341 0.27346 1.00000
  O2 O 0.03367 0.34202 0.39400 1.00000
  O3 O 0.84341 0.65378 0.77346 1.00000
  O4 O 0.34202 0.03367 0.89400 1.00000
  O5 O 0.41536 0.56745 0.78059 1.00000
  O6 O 0.71051 0.07578 0.81377 1.00000
  O7 O 0.56745 0.41536 0.28059 1.00000
  O8 O 0.07578 0.71051 0.31377 1.00000
  O9 O 0.97380 0.00545 0.52786 1.00000
  O10 O 0.45873 0.90979 0.50289 1.00000
  O11 O 0.00545 0.97380 0.02786 1.00000
  O12 O 0.90979 0.45873 0.00289 1.00000
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