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KAg3Te2

Alexandria ALEX

Alex-ID: agm005238517 · Space group: C2/m (#12)

Basic Information

Formula
KAg3Te2
Alex-ID
agm005238517
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.13
ų
Cell a
9.8447
Å
Cell b
9.8447
Å
Cell c
9.7358
Å
α angle
64.21
°
β angle
64.21
°
γ angle
27.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAg3Te2
K
2.00 · 16.7%
Ag
6.00 · 50.0%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2362
eV/atom
Formation energy
-0.1396
eV/atom
Corrected total energy
-33.5542
eV
Raw total energy
-33.5542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0932
eV
DOS at Fermi level
2.3592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_797_spg12

Decomposition

KAg3Te2

Computed at

2023-04-21 15:07:45.450903

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: agm005238517).

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 agm005238517
data_agm005238517
_cell_length_a     9.84469
_cell_length_b     9.84469
_cell_length_c     9.73576
_cell_angle_alpha  64.21438
_cell_angle_beta   64.21438
_cell_angle_gamma  27.93473
_cell_volume       395.13242
_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 0.60025 0.60025 0.98011 1.00000
  K2 K 0.39975 0.39975 0.01989 1.00000
  Ag1 Ag 0.28694 0.28694 0.40505 1.00000
  Ag2 Ag 0.73399 0.73399 0.09053 1.00000
  Ag3 Ag 0.42255 0.42255 0.62131 1.00000
  Ag4 Ag 0.71306 0.71306 0.59495 1.00000
  Ag5 Ag 0.57745 0.57745 0.37869 1.00000
  Ag6 Ag 0.26601 0.26601 0.90947 1.00000
  Te1 Te 0.44259 0.44259 0.31763 1.00000
  Te2 Te 0.18687 0.18687 0.26669 1.00000
  Te3 Te 0.55741 0.55741 0.68237 1.00000
  Te4 Te 0.81313 0.81313 0.73331 1.00000
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