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K2Ag12Te7

Alexandria ALEX

Alex-ID: agm005673318 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
K2Ag12Te7
Alex-ID
agm005673318
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
542.31
ų
Cell a
4.7447
Å
Cell b
11.4882
Å
Cell c
11.4882
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ag12Te7
K
2.00 · 9.5%
Ag
12.00 · 57.1%
Te
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.2266
eV/atom
Corrected total energy
-63.1701
eV
Raw total energy
-63.1701
eV

Electronic Structure

Indirect band gap
0.0955
eV
Direct band gap
0.0955
eV
DOS at Fermi level
0.8193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

KAg5Te3 Ag2Te

Computed at

2023-06-21 07:47:48.925157

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: agm005673318).

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 agm005673318
data_agm005673318
_cell_length_a     4.74474
_cell_length_b     11.48824
_cell_length_c     11.48823
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99995
_cell_angle_gamma  89.99997
_cell_volume       542.31253
_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 0.26645 0.33333 0.66667 1.00000
  K2 K 0.73355 0.66667 0.33333 1.00000
  Ag1 Ag 0.30510 0.67704 0.06245 1.00000
  Ag2 Ag 0.30510 0.38541 0.32296 1.00000
  Ag3 Ag 0.30510 0.93755 0.61459 1.00000
  Ag4 Ag 0.69490 0.32296 0.93755 1.00000
  Ag5 Ag 0.69490 0.61459 0.67704 1.00000
  Ag6 Ag 0.69490 0.06245 0.38541 1.00000
  Ag7 Ag 0.18451 0.10388 0.24875 1.00000
  Ag8 Ag 0.18452 0.14487 0.89612 1.00000
  Ag9 Ag 0.18452 0.75125 0.85513 1.00000
  Ag10 Ag 0.81549 0.89612 0.75125 1.00000
  Ag11 Ag 0.81548 0.85513 0.10388 1.00000
  Ag12 Ag 0.81548 0.24875 0.14487 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.21674 0.89647 0.32292 1.00000
  Te3 Te 0.21674 0.42645 0.10353 1.00000
  Te4 Te 0.21674 0.67708 0.57355 1.00000
  Te5 Te 0.78326 0.10353 0.67708 1.00000
  Te6 Te 0.78326 0.57355 0.89647 1.00000
  Te7 Te 0.78326 0.32292 0.42645 1.00000
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