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KNaAg

Alexandria ALEX

Alex-ID: agm005685953 · Space group: Imma (#74)

Basic Information

Formula
KNaAg
Alex-ID
agm005685953
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
191.50
ų
Cell a
6.2294
Å
Cell b
6.4702
Å
Cell c
6.4702
Å
α angle
62.77
°
β angle
61.22
°
γ angle
61.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaAg
K
2.00 · 33.3%
Na
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
0.0380
eV/atom
Corrected total energy
-10.3167
eV
Raw total energy
-10.3167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0629
eV
DOS at Fermi level
1.4243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

KNa2 NaAg2 K

Computed at

2023-06-17 21:01:27.037861

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: agm005685953).

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 agm005685953
data_agm005685953
_cell_length_a     6.22945
_cell_length_b     6.47022
_cell_length_c     6.47022
_cell_angle_alpha  62.76595
_cell_angle_beta   61.22352
_cell_angle_gamma  61.22352
_cell_volume       191.49701
_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 0.88723 0.36277 0.36277 1.00000
  K2 K 0.11277 0.63723 0.63723 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
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