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K2Na2Ag3

Alexandria ALEX

Alex-ID: agm005559638 · Space group: C2/m (#12)

Basic Information

Formula
K2Na2Ag3
Alex-ID
agm005559638
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.06
ų
Cell a
5.2352
Å
Cell b
7.1271
Å
Cell c
6.8730
Å
α angle
71.79
°
β angle
67.61
°
γ angle
68.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Na2Ag3
K
2.00 · 28.6%
Na
2.00 · 28.6%
Ag
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
0.0033
eV/atom
Corrected total energy
-13.3732
eV
Raw total energy
-13.3732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_298_spg12

Decomposition

KNa2 NaAg2 K

Computed at

2023-06-09 10:00:23.502339

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: agm005559638).

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 agm005559638
data_agm005559638
_cell_length_a     5.23523
_cell_length_b     7.12714
_cell_length_c     6.87300
_cell_angle_alpha  71.79493
_cell_angle_beta   67.61336
_cell_angle_gamma  68.45243
_cell_volume       216.06377
_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 0.17773 0.42965 0.21490 1.00000
  K2 K 0.82227 0.57035 0.78510 1.00000
  Na1 Na 0.14014 0.00417 0.71555 1.00000
  Na2 Na 0.85986 0.99583 0.28445 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.45983 0.70222 0.37812 1.00000
  Ag3 Ag 0.54017 0.29778 0.62188 1.00000
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