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KSi(AgTe2)2

Alexandria ALEX

Alex-ID: agm004773902 · Space group: I-42m (#121)

Basic Information

Formula
KSi(AgTe2)2
Alex-ID
agm004773902
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
258.31
ų
Cell a
7.5290
Å
Cell b
7.0080
Å
Cell c
7.0080
Å
α angle
81.14
°
β angle
57.51
°
γ angle
57.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSi(AgTe2)2
K
1.00 · 12.5%
Si
1.00 · 12.5%
Ag
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-0.2696
eV/atom
Corrected total energy
-26.9510
eV
Raw total energy
-26.9510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_339_spg23

Decomposition

Si(Ag4Te3)2 K3Si3AgTe8 KAg3Te2 Te

Computed at

2022-07-20 20:15:31.052008

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: agm004773902).

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 agm004773902
data_agm004773902
_cell_length_a     7.52898
_cell_length_b     7.00798
_cell_length_c     7.00798
_cell_angle_alpha  81.14400
_cell_angle_beta   57.50869
_cell_angle_gamma  57.50869
_cell_volume       258.31473
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.74813 0.25187 1.00000
  Ag2 Ag 0.50000 0.25187 0.74813 1.00000
  Te1 Te 0.60488 0.54351 0.85187 1.00000
  Te2 Te 0.39512 0.14813 0.45649 1.00000
  Te3 Te 0.00026 0.45649 0.14813 1.00000
  Te4 Te 0.99974 0.85187 0.54351 1.00000
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