Navigation

HEAS Data Platform · Materials Science Database

K5Ag3

Alexandria ALEX

Alex-ID: agm003220799 · Space group: I4/mcm (#140)

Basic Information

Formula
K5Ag3
Alex-ID
agm003220799
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
651.02
ų
Cell a
10.2262
Å
Cell b
10.2262
Å
Cell c
10.2578
Å
α angle
96.78
°
β angle
96.78
°
γ angle
139.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Ag3
Ag
6.00 · 37.5%
K
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
0.0625
eV/atom
Corrected total energy
-27.1301
eV
Raw total energy
-27.1301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
9.2237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_0_spg140

Decomposition

K2Ag3 K

Computed at

2021-12-15 11:30:20.263410

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: agm003220799).

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 agm003220799
data_agm003220799
_cell_length_a     10.22620
_cell_length_b     10.22618
_cell_length_c     10.25784
_cell_angle_alpha  96.77683
_cell_angle_beta   96.77691
_cell_angle_gamma  139.75276
_cell_volume       651.02491
_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
  Ag1 Ag 0.74976 0.75011 1.00000 1.00000
  Ag2 Ag 0.24976 0.25011 0.00000 1.00000
  Ag3 Ag 0.34156 0.15780 0.50000 1.00000
  Ag4 Ag 0.65745 0.84195 0.50000 1.00000
  Ag5 Ag 0.15686 0.65723 0.81508 1.00000
  Ag6 Ag 0.84178 0.34215 0.18492 1.00000
  K1 K 0.24939 0.74990 0.50000 1.00000
  K2 K 0.74915 0.24966 0.50000 1.00000
  K3 K 0.79075 0.08339 0.87427 1.00000
  K4 K 0.20871 0.91691 0.12576 1.00000
  K5 K 0.70865 0.58345 0.29229 1.00000
  K6 K 0.29073 0.41682 0.70775 1.00000
  K7 K 0.58296 0.29115 0.87424 1.00000
  K8 K 0.41648 0.70913 0.12573 1.00000
  K9 K 0.08298 0.20908 0.29225 1.00000
  K10 K 0.91635 0.79115 0.70771 1.00000
Get direct link