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K3Na4

Alexandria ALEX

Alex-ID: agm010141012 · Space group: Immm (#71)

Basic Information

Formula
K3Na4
Alex-ID
agm010141012
Elements
2
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
361.95
ų
Cell a
13.8606
Å
Cell b
13.8606
Å
Cell c
13.8606
Å
α angle
162.36
°
β angle
153.33
°
γ angle
32.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Na4
K
3.00 · 42.9%
Na
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
0.0324
eV/atom
Corrected total energy
-8.3558
eV
Raw total energy
-8.3558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_222_spg71

Decomposition

KNa2 K

Computed at

2024-05-10 04:31:34.947134

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: agm010141012).

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 agm010141012
data_agm010141012
_cell_length_a     13.86063
_cell_length_b     13.86063
_cell_length_c     13.86063
_cell_angle_alpha  162.36121
_cell_angle_beta   153.32861
_cell_angle_gamma  32.15824
_cell_volume       361.94507
_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 0.50000 0.00000 0.50000 1.00000
  K2 K 0.79938 0.79938 0.00000 1.00000
  K3 K 0.20062 0.20062 0.00000 1.00000
  Na1 Na 0.93218 0.43218 0.50000 1.00000
  Na2 Na 0.06782 0.56782 0.50000 1.00000
  Na3 Na 0.36271 0.36271 0.00000 1.00000
  Na4 Na 0.63729 0.63729 0.00000 1.00000
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