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K3(AgTe)4

Alexandria ALEX

Alex-ID: agm005708017 · Space group: I-43m (#217)

Basic Information

Formula
K3(AgTe)4
Alex-ID
agm005708017
Elements
3
Sites
11
Space group
I-43m (#217)
Crystal system
cubic
Volume
347.79
ų
Cell a
7.6732
Å
Cell b
7.6732
Å
Cell c
7.6732
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(AgTe)4
K
3.00 · 27.3%
Ag
4.00 · 36.4%
Te
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.5047
eV/atom
Corrected total energy
-32.8303
eV
Raw total energy
-32.8303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_2_spg217

Decomposition

KAgTe K2Te5 KAg3Te2

Computed at

2023-06-29 19:55:59.849883

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: agm005708017).

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 agm005708017
data_agm005708017
_cell_length_a     7.67324
_cell_length_b     7.67324
_cell_length_c     7.67324
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       347.78750
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 1.00000 0.25517 1.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.25517 1.00000
  Ag3 Ag 0.25517 0.00000 1.00000 1.00000
  Ag4 Ag 0.74483 0.74483 0.74483 1.00000
  Te1 Te 0.00000 0.62440 0.00000 1.00000
  Te2 Te 0.62440 0.00000 0.00000 1.00000
  Te3 Te 0.00000 0.00000 0.62440 1.00000
  Te4 Te 0.37560 0.37560 0.37560 1.00000
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