Navigation

HEAS Data Platform · Materials Science Database

Ag2TeO4

Alexandria ALEX

Alex-ID: agm003449656 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ag2TeO4
Alex-ID
agm003449656
Elements
3
Sites
14
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
197.41
ų
Cell a
3.1295
Å
Cell b
5.7381
Å
Cell c
10.9932
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2TeO4
Ag
4.00 · 28.6%
Te
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.9246
eV/atom
Corrected total energy
-70.2988
eV
Raw total energy
-64.6805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0442
eV
DOS at Fermi level
3.8893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_67_spg55

Decomposition

Ag2TeO4

Computed at

2022-02-18 09:29:32.697979

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: agm003449656).

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 agm003449656
data_agm003449656
_cell_length_a     3.12946
_cell_length_b     5.73814
_cell_length_c     10.99321
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.40820
_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 0.50000 0.95719 0.81283 1.00000
  Ag2 Ag 0.50000 0.04281 0.18717 1.00000
  Ag3 Ag 0.50000 0.45719 0.68717 1.00000
  Ag4 Ag 0.50000 0.54281 0.31283 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  O1 O 0.00000 0.62680 0.83897 1.00000
  O2 O 0.00000 0.37320 0.16103 1.00000
  O3 O 0.00000 0.12680 0.66103 1.00000
  O4 O 0.00000 0.87320 0.33897 1.00000
  O5 O 0.50000 0.78389 0.54455 1.00000
  O6 O 0.50000 0.21611 0.45545 1.00000
  O7 O 0.50000 0.71611 0.04455 1.00000
  O8 O 0.50000 0.28389 0.95545 1.00000
Get direct link