K3Na
Traditional Materials TRAMP-ID: mp-1184919 · Space group: P6_3/mmc (#194)
Basic Information
Formula
K3Na
MP-ID
mp-1184919
Elements
2
Sites
8
Density
0.8883
g/cm³
Volume
524.48
ų
Cell a
9.1620
Å
Cell b
9.1620
Å
Cell c
7.2147
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.61 | 5.3380 | 5.6 | (1,0,-1,1) |
| 19.38 | 4.5810 | 1.8 | (2,-1,-1,0) |
| 22.41 | 3.9673 | 23.6 | (2,0,-2,0) |
| 24.68 | 3.6074 | 24.7 | (0,0,0,2) |
| 25.63 | 3.4764 | 100.0 | (2,0,-2,1) |
| 29.79 | 2.9990 | 1.2 | (3,-1,-2,0) |
| 33.58 | 2.6690 | 15.7 | (2,0,-2,2) |
| 39.06 | 2.3061 | 1.0 | (3,-1,-2,2) |
| 39.34 | 2.2905 | 19.1 | (4,-2,-2,0) |
| 44.03 | 2.0566 | 20.3 | (2,0,-2,3) |
| 45.74 | 1.9836 | 2.9 | (4,0,-4,0) |
| 46.99 | 1.9336 | 7.2 | (2,2,-4,2) |
| 46.99 | 1.9336 | 14.4 | (4,-2,-2,2) |
| 47.54 | 1.9127 | 15.5 | (4,0,-4,1) |
| 50.61 | 1.8037 | 2.9 | (0,0,0,4) |
| 52.66 | 1.7382 | 3.7 | (4,0,-4,2) |
| 56.01 | 1.6420 | 3.0 | (2,0,-2,4) |
| 60.50 | 1.5303 | 6.9 | (4,0,-4,3) |
| 61.88 | 1.4995 | 2.1 | (6,-2,-4,0) |
| 63.35 | 1.4681 | 11.5 | (6,-2,-4,1) |
| 65.92 | 1.4171 | 6.9 | (4,-2,-2,4) |
| 67.67 | 1.3846 | 3.1 | (6,-2,-4,2) |
| 69.29 | 1.3560 | 4.4 | (2,0,-2,5) |
| 70.58 | 1.3345 | 1.4 | (4,0,-4,4) |
Energy Properties
Formation Energy/atom
0.02738
eV/atom
Energy/atom
-5.37737
eV/atom
Energy above Hull
0.0274
eV/atom
Uncorrected Energy
-5.3774
eV/atom
Volume/atom
65.56
ų
c/a Ratio
0.7875
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0005
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.623
Family
Binary Alloy
Matrix Element
K · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184919
Reference Citation
The crystal structure and related material properties of K3Na were obtained from the Materials Project database (MP-ID: mp-1184919, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_K3Na
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.16198782
_cell_length_b 9.16198782
_cell_length_c 7.21472869
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999943
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Na
_chemical_formula_sum 'K6 Na2'
_cell_volume 524.48136066
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.82825482 0.17174518 0.75000000 1.0
K K1 1 0.34349036 0.17174518 0.75000000 1.0
K K2 1 0.82825482 0.65650964 0.75000000 1.0
K K3 1 0.17174518 0.82825482 0.25000000 1.0
K K4 1 0.65650964 0.82825482 0.25000000 1.0
K K5 1 0.17174518 0.34349036 0.25000000 1.0
Na Na6 1 0.66666700 0.33333300 0.25000000 1.0
Na Na7 1 0.33333300 0.66666700 0.75000000 1.0
