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K5Na7

Alexandria ALEX

Alex-ID: agm003293264 · Space group: C2/m (#12)

Basic Information

Formula
K5Na7
Alex-ID
agm003293264
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
606.05
ų
Cell a
4.9284
Å
Cell b
9.9516
Å
Cell c
14.3863
Å
α angle
116.63
°
β angle
90.00
°
γ angle
104.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Na7
K
5.00 · 41.7%
Na
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
0.0320
eV/atom
Corrected total energy
-14.3607
eV
Raw total energy
-14.3607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0317
eV
DOS at Fermi level
7.2559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_105_spg12

Decomposition

KNa2 K

Computed at

2022-01-17 05:27:18.277786

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: agm003293264).

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 agm003293264
data_agm003293264
_cell_length_a     4.92837
_cell_length_b     9.95157
_cell_length_c     14.38633
_cell_angle_alpha  116.62968
_cell_angle_beta   90.00000
_cell_angle_gamma  104.33660
_cell_volume       606.05074
_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 0.15227 0.30455 0.48707 1.00000
  K2 K 0.84773 0.69545 0.51293 1.00000
  K3 K 0.24002 0.48004 0.23132 1.00000
  K4 K 0.75998 0.51996 0.76868 1.00000
  K5 K 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.44225 0.88451 0.75594 1.00000
  Na2 Na 0.55775 0.11549 0.24406 1.00000
  Na3 Na 0.91909 0.83819 0.25268 1.00000
  Na4 Na 0.08091 0.16181 0.74732 1.00000
  Na5 Na 0.66757 0.33514 0.97148 1.00000
  Na6 Na 0.50000 0.00000 0.50000 1.00000
  Na7 Na 0.33243 0.66486 0.02852 1.00000
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