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KAgTe2

Alexandria ALEX

Alex-ID: agm005648746 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
KAgTe2
Alex-ID
agm005648746
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
259.94
ų
Cell a
4.4543
Å
Cell b
4.4543
Å
Cell c
13.1017
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAgTe2
K
2.00 · 25.0%
Ag
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.4881
eV/atom
Corrected total energy
-24.3781
eV
Raw total energy
-24.3781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
5.3444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8877_spg59

Decomposition

KAgTe K2Te5 KAg3Te2

Computed at

2023-07-12 03:57:10.841550

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: agm005648746).

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 agm005648746
data_agm005648746
_cell_length_a     4.45427
_cell_length_b     4.45427
_cell_length_c     13.10172
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99997
_cell_volume       259.94466
_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 0.50000 0.26684 1.00000
  K2 K 0.50000 0.00000 0.73316 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.13897 1.00000
  Te2 Te 0.00000 0.50000 0.86103 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.50000 0.50000 0.50000 1.00000
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