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K3(Zn2Ag)2

Alexandria ALEX

Alex-ID: agm005668799 · Space group: C2/m (#12)

Basic Information

Formula
K3(Zn2Ag)2
Alex-ID
agm005668799
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.79
ų
Cell a
4.6143
Å
Cell b
6.6431
Å
Cell c
9.4106
Å
α angle
109.50
°
β angle
90.00
°
γ angle
110.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(Zn2Ag)2
K
3.00 · 33.3%
Zn
4.00 · 44.4%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.0014
eV/atom
Corrected total energy
-14.1345
eV
Raw total energy
-14.1345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_43_spg12

Decomposition

KZn2Ag3 KZn13 K

Computed at

2023-06-27 06:16:15.007736

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: agm005668799).

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 agm005668799
data_agm005668799
_cell_length_a     4.61435
_cell_length_b     6.64309
_cell_length_c     9.41064
_cell_angle_alpha  109.50031
_cell_angle_beta   90.00000
_cell_angle_gamma  110.32251
_cell_volume       252.79359
_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 0.37433 0.74867 0.62981 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.62567 0.25133 0.37019 1.00000
  Zn1 Zn 0.75609 0.51218 0.08076 1.00000
  Zn2 Zn 0.08486 0.16972 0.63270 1.00000
  Zn3 Zn 0.91514 0.83028 0.36730 1.00000
  Zn4 Zn 0.24391 0.48782 0.91924 1.00000
  Ag1 Ag 0.32232 0.64464 0.22687 1.00000
  Ag2 Ag 0.67768 0.35536 0.77313 1.00000
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