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K2Na3

Alexandria ALEX

Alex-ID: agm003286992 · Space group: Fdd2 (#43)

Basic Information

Formula
K2Na3
Alex-ID
agm003286992
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
509.03
ų
Cell a
7.8171
Å
Cell b
7.5487
Å
Cell c
10.8143
Å
α angle
79.21
°
β angle
68.81
°
γ angle
58.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Na3
K
4.00 · 40.0%
Na
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
0.0276
eV/atom
Corrected total energy
-12.0470
eV
Raw total energy
-12.0470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
5.6898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

KNa2 K

Computed at

2022-01-15 15:36:43.637673

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: agm003286992).

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 agm003286992
data_agm003286992
_cell_length_a     7.81714
_cell_length_b     7.54867
_cell_length_c     10.81433
_cell_angle_alpha  79.21411
_cell_angle_beta   68.81227
_cell_angle_gamma  58.81638
_cell_volume       509.03423
_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 0.78395 0.35654 0.10205 1.00000
  K2 K 0.24254 0.64346 0.89795 1.00000
  K3 K 0.89049 0.14346 0.60205 1.00000
  K4 K 0.63600 0.85654 0.39795 1.00000
  Na1 Na 0.58937 0.00000 1.00000 1.00000
  Na2 Na 0.33937 0.50000 0.50000 1.00000
  Na3 Na 0.19175 0.36457 0.26585 1.00000
  Na4 Na 0.82217 0.63543 0.73415 1.00000
  Na5 Na 0.30632 0.13543 0.76585 1.00000
  Na6 Na 0.20760 0.86457 0.23415 1.00000
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