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K3Na5P3

Alexandria ALEX

Alex-ID: agm005686919 · Space group: P-62m (#189)

Basic Information

Formula
K3Na5P3
Alex-ID
agm005686919
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
422.92
ų
Cell a
6.3088
Å
Cell b
8.7981
Å
Cell c
8.7981
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Na5P3
K
3.00 · 27.3%
Na
5.00 · 45.5%
P
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1268
eV/atom
Formation energy
-0.1888
eV/atom
Corrected total energy
-28.2085
eV
Raw total energy
-28.2085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8656
Total magnetisation
0.9563
μB

Additional Information

Prototype ID

A3B3C5_63_spg189

Decomposition

Na3P K5P4 K2NaP

Computed at

2023-06-23 00:54:58.906367

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: agm005686919).

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 agm005686919
data_agm005686919
_cell_length_a     6.30876
_cell_length_b     8.79813
_cell_length_c     8.79813
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       422.91739
_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 0.00000 0.64848 0.00000 1.00000
  K2 K 0.00000 1.00000 0.64848 1.00000
  K3 K 0.00000 0.35152 0.35152 1.00000
  Na1 Na 0.50000 0.66667 0.33333 1.00000
  Na2 Na 0.50000 0.33333 0.66667 1.00000
  Na3 Na 0.50000 0.27252 1.00000 1.00000
  Na4 Na 0.50000 0.72748 0.72748 1.00000
  Na5 Na 0.50000 0.00000 0.27252 1.00000
  P1 P 0.50000 0.63578 1.00000 1.00000
  P2 P 0.50000 0.36422 0.36422 1.00000
  P3 P 0.50000 0.00000 0.63578 1.00000
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