K8NO3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1019799 · Space group: Pm-3m (#221)
Basic Information
Formula
K8NO3
MP-ID
mp-1019799
Elements
3
Sites
12
Density
2.2091
g/cm³
Volume
281.73
ų
Cell a
6.5555
Å
Cell b
6.5555
Å
Cell c
6.5555
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.51 | 3.7848 | 8.4 | (1,1,1) |
| 27.21 | 3.2778 | 63.8 | (2,0,0) |
| 38.86 | 2.3177 | 100.0 | (2,2,0) |
| 45.91 | 1.9766 | 2.8 | (3,1,1) |
| 48.08 | 1.8924 | 15.6 | (2,2,2) |
| 56.12 | 1.6389 | 14.4 | (4,0,0) |
| 63.46 | 1.4659 | 19.0 | (4,2,0) |
| 70.36 | 1.3381 | 26.3 | (4,2,2) |
| 83.40 | 1.1589 | 7.8 | (4,4,0) |
| 89.75 | 1.0926 | 9.0 | (4,4,2) |
Energy Properties
Formation Energy/atom
-0.73595
eV/atom
Energy/atom
-3.42204
eV/atom
Energy above Hull
0.2352
eV/atom
Uncorrected Energy
-3.2503
eV/atom
Volume/atom
23.48
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0024
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.003560
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.667
Element Family
Alkali-AlkEarth
Solute Fraction
0.333
Interstitial Fraction
0.083
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8240
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.8504
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
43.922%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1921
smaller = more stable mixing
VEC
2.083
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7500
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.423
Family
Interstitial Alloy
Matrix Element
K · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1019799
Reference Citation
The crystal structure and related material properties of K8NO3 were obtained from the Materials Project database (MP-ID: mp-1019799, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_K8NO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55554200
_cell_length_b 6.55554200
_cell_length_c 6.55554200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K8NO3
_chemical_formula_sum 'K8 N1 O3'
_cell_volume 281.72527566
_cell_formula_units_Z 1
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 0.25350600 0.25350600 0.25350600 1.0
K K1 1 0.74649400 0.74649400 0.25350600 1.0
K K2 1 0.74649400 0.25350600 0.74649400 1.0
K K3 1 0.25350600 0.74649400 0.74649400 1.0
K K4 1 0.25350600 0.25350600 0.74649400 1.0
K K5 1 0.74649400 0.74649400 0.74649400 1.0
K K6 1 0.74649400 0.25350600 0.25350600 1.0
K K7 1 0.25350600 0.74649400 0.25350600 1.0
N N8 1 0.00000000 0.00000000 0.00000000 1.0
O O9 1 0.50000000 0.50000000 0.00000000 1.0
O O10 1 0.00000000 0.50000000 0.50000000 1.0
O O11 1 0.50000000 0.00000000 0.50000000 1.0
