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K3In8Ag3

Alexandria ALEX

Alex-ID: agm005681644 · Space group: C2/m (#12)

Basic Information

Formula
K3In8Ag3
Alex-ID
agm005681644
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.98
ų
Cell a
5.1969
Å
Cell b
9.3693
Å
Cell c
9.3998
Å
α angle
63.73
°
β angle
73.95
°
γ angle
73.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3In8Ag3
K
3.00 · 21.4%
In
8.00 · 57.1%
Ag
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.0572
eV/atom
Corrected total energy
-34.8178
eV
Raw total energy
-34.8177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0545
eV
DOS at Fermi level
6.4755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

K(InAg)6 K17In41 InAg7

Computed at

2023-06-29 10:09:52.937408

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: agm005681644).

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 agm005681644
data_agm005681644
_cell_length_a     5.19689
_cell_length_b     9.36930
_cell_length_c     9.39979
_cell_angle_alpha  63.72526
_cell_angle_beta   73.95236
_cell_angle_gamma  73.89874
_cell_volume       387.97774
_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 0.28346 0.71637 0.71670 1.00000
  K2 K 0.71654 0.28363 0.28330 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  In1 In 0.13832 0.16075 0.56262 1.00000
  In2 In 0.86168 0.83925 0.43738 1.00000
  In3 In 0.85574 0.44603 0.84250 1.00000
  In4 In 0.14426 0.55397 0.15750 1.00000
  In5 In 0.50357 0.66614 0.32671 1.00000
  In6 In 0.49643 0.33386 0.67329 1.00000
  In7 In 0.34280 0.02576 0.28864 1.00000
  In8 In 0.65720 0.97424 0.71136 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.65715 0.68638 0.99932 1.00000
  Ag3 Ag 0.34285 0.31362 0.00068 1.00000
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