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Ag5TeO5

Alexandria ALEX

Alex-ID: agm003672653 · Space group: C2/m (#12)

Basic Information

Formula
Ag5TeO5
Alex-ID
agm003672653
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.24
ų
Cell a
3.9228
Å
Cell b
6.6839
Å
Cell c
7.0659
Å
α angle
102.86
°
β angle
90.00
°
γ angle
107.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5TeO5
Ag
5.00 · 45.5%
Te
1.00 · 9.1%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.6609
eV/atom
Corrected total energy
-49.4589
eV
Raw total energy
-45.9474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Ag4TeO5 Ag

Computed at

2022-04-09 15:53:39.369984

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: agm003672653).

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 agm003672653
data_agm003672653
_cell_length_a     3.92283
_cell_length_b     6.68389
_cell_length_c     7.06587
_cell_angle_alpha  102.85650
_cell_angle_beta   90.00000
_cell_angle_gamma  107.06486
_cell_volume       172.24458
_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 0.68289 0.36578 0.38302 1.00000
  Ag2 Ag 0.68776 0.37552 0.79621 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.31224 0.62448 0.20379 1.00000
  Ag5 Ag 0.31711 0.63422 0.61698 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.91041 0.82083 0.19520 1.00000
  O2 O 0.87026 0.74052 0.78802 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 0.12974 0.25948 0.21198 1.00000
  O5 O 0.08959 0.17917 0.80480 1.00000
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