Navigation

HEAS Data Platform · Materials Science Database

K2In12Ag7

Alexandria ALEX

Alex-ID: agm005665979 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
K2In12Ag7
Alex-ID
agm005665979
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
529.39
ų
Cell a
4.4656
Å
Cell b
11.6999
Å
Cell c
11.6999
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2In12Ag7
K
2.00 · 9.5%
In
12.00 · 57.1%
Ag
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.0320
eV/atom
Corrected total energy
-56.0712
eV
Raw total energy
-56.0712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_14_spg174

Decomposition

K(InAg)6 KIn4 In

Computed at

2023-06-21 07:46:35.882221

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: agm005665979).

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 agm005665979
data_agm005665979
_cell_length_a     4.46563
_cell_length_b     11.69992
_cell_length_c     11.69992
_cell_angle_alpha  119.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       529.39434
_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 0.00000 0.00000 1.00000
  K2 K 0.00000 0.66667 0.33333 1.00000
  In1 In 0.50000 0.90469 0.61312 1.00000
  In2 In 0.50000 0.70844 0.09531 1.00000
  In3 In 0.50000 0.38688 0.29156 1.00000
  In4 In 0.50000 0.23912 0.79025 1.00000
  In5 In 0.50000 0.55112 0.76088 1.00000
  In6 In 0.50000 0.20975 0.44888 1.00000
  In7 In 0.00000 0.05041 0.53236 1.00000
  In8 In 0.00000 0.48195 0.94959 1.00000
  In9 In 0.00000 0.46764 0.51805 1.00000
  In10 In 0.00000 0.78507 0.72773 1.00000
  In11 In 0.00000 0.94266 0.21493 1.00000
  In12 In 0.00000 0.27227 0.05734 1.00000
  Ag1 Ag 0.00000 0.33333 0.66667 1.00000
  Ag2 Ag 0.00000 0.06133 0.79035 1.00000
  Ag3 Ag 0.00000 0.72901 0.93867 1.00000
  Ag4 Ag 0.00000 0.20965 0.27099 1.00000
  Ag5 Ag 0.50000 0.63586 0.55125 1.00000
  Ag6 Ag 0.50000 0.91540 0.36414 1.00000
  Ag7 Ag 0.50000 0.44875 0.08460 1.00000
Get direct link