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KAgTe5

Alexandria ALEX

Alex-ID: agm005756738 · Space group: C2/c (#15)

Basic Information

Formula
KAgTe5
Alex-ID
agm005756738
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
521.74
ų
Cell a
7.3502
Å
Cell b
7.3502
Å
Cell c
13.0711
Å
α angle
67.97
°
β angle
67.97
°
γ angle
54.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAgTe5
K
2.00 · 14.3%
Ag
2.00 · 14.3%
Te
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1154
eV/atom
Formation energy
-0.1690
eV/atom
Corrected total energy
-41.6890
eV
Raw total energy
-41.6890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0746
eV
DOS at Fermi level
3.5909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_1050_spg15

Decomposition

K2Te5 KAg3Te2 Te

Computed at

2023-07-14 07:09:37.850532

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: agm005756738).

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 agm005756738
data_agm005756738
_cell_length_a     7.35022
_cell_length_b     7.35022
_cell_length_c     13.07107
_cell_angle_alpha  67.96579
_cell_angle_beta   67.96579
_cell_angle_gamma  54.58922
_cell_volume       521.74306
_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 0.63518 0.36482 0.75000 1.00000
  K2 K 0.36482 0.63518 0.25000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.88255 0.64659 0.75199 1.00000
  Te2 Te 0.44892 0.80317 0.48669 1.00000
  Te3 Te 0.64659 0.88255 0.25199 1.00000
  Te4 Te 0.13126 0.86874 0.75000 1.00000
  Te5 Te 0.19683 0.55108 0.01331 1.00000
  Te6 Te 0.80317 0.44892 0.98669 1.00000
  Te7 Te 0.86874 0.13126 0.25000 1.00000
  Te8 Te 0.35341 0.11745 0.74801 1.00000
  Te9 Te 0.55108 0.19683 0.51331 1.00000
  Te10 Te 0.11745 0.35341 0.24801 1.00000
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