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K(AgTe3)2

Alexandria ALEX

Alex-ID: agm097230675 · Space group: P1 (#1)

Basic Information

Formula
K(AgTe3)2
Alex-ID
agm097230675
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
344.00
ų
Cell a
6.5854
Å
Cell b
4.6414
Å
Cell c
12.3679
Å
α angle
94.14
°
β angle
97.93
°
γ angle
111.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(AgTe3)2
K
1.00 · 11.1%
Ag
2.00 · 22.2%
Te
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
-0.1304
eV/atom
Corrected total energy
-26.8283
eV
Raw total energy
-26.8283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6254_spg1

Decomposition

K2Te5 KAg3Te2 Te

Computed at

2025-04-08 13:24:28

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: agm097230675).

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 agm097230675
data_agm097230675
_cell_length_a     6.58539
_cell_length_b     4.64141
_cell_length_c     12.36795
_cell_angle_alpha  94.14494
_cell_angle_beta   97.93401
_cell_angle_gamma  111.98819
_cell_volume       344.00195
_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
  K1 K 0.96427 0.28521 0.99643 1.00000
  Ag1 Ag 0.24808 0.66946 0.31635 1.00000
  Ag2 Ag 0.73808 0.17902 0.30801 1.00000
  Te1 Te 0.52147 0.54100 0.94058 1.00000
  Te2 Te 0.52913 0.49233 0.70952 1.00000
  Te3 Te 0.95429 0.77430 0.42879 1.00000
  Te4 Te 0.15839 0.80492 0.65633 1.00000
  Te5 Te 0.53858 0.57846 0.19835 1.00000
  Te6 Te 0.84771 0.17531 0.69564 1.00000
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