Navigation

HEAS Data Platform · Materials Science Database

KAg4

Alexandria ALEX

Alex-ID: agm005408300 · Space group: I4/mmm (#139)

Basic Information

Formula
KAg4
Alex-ID
agm005408300
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
117.02
ų
Cell a
5.4196
Å
Cell b
5.4196
Å
Cell c
5.4196
Å
α angle
102.99
°
β angle
102.99
°
γ angle
123.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAg4
K
1.00 · 20.0%
Ag
4.00 · 80.0%

Energy & Stability

Energy above hull
0.1667
eV/atom
Formation energy
0.1626
eV/atom
Corrected total energy
-11.6940
eV
Raw total energy
-11.6940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

K2Ag3 Ag

Computed at

2023-03-17 16:17:02.308245

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: agm005408300).

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 agm005408300
data_agm005408300
_cell_length_a     5.41957
_cell_length_b     5.41957
_cell_length_c     5.41957
_cell_angle_alpha  102.99457
_cell_angle_beta   102.99457
_cell_angle_gamma  123.38641
_cell_volume       117.02033
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.19974 0.50149 0.70123 1.00000
  Ag2 Ag 0.50149 0.80026 0.30175 1.00000
  Ag3 Ag 0.80026 0.49851 0.29877 1.00000
  Ag4 Ag 0.49851 0.19974 0.69825 1.00000
Get direct link