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KNaSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1100427 · Space group: F-43m (#216)

Basic Information

Formula
KNaSb
MP-ID
mp-1100427
Elements
3
Sites
3
Density
2.7238
g/cm³
Volume
112.08
ų
Cell a
5.4119
Å
Cell b
5.4119
Å
Cell c
5.4119
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.09 4.4188 41.1 (1,0,0)
20.09 4.4188 13.7 (0,0,1)
23.24 3.8268 27.3 (1,1,0)
23.24 3.8268 54.6 (1,0,1)
33.11 2.7060 20.0 (2,1,1)
33.11 2.7060 100.0 (1,0,-1)
39.03 2.3077 18.3 (2,1,0)
39.03 2.3077 13.1 (1,2,2)
40.84 2.2094 17.9 (2,0,0)
40.84 2.2094 6.0 (0,0,2)
47.52 1.9134 20.8 (2,2,0)
52.09 1.7559 3.5 (3,1,1)
52.09 1.7559 5.8 (2,0,-1)
52.09 1.7559 4.6 (1,0,-2)
53.55 1.7114 5.2 (3,2,1)
53.55 1.7114 18.3 (2,3,1)
53.55 1.7114 7.9 (2,1,3)
59.14 1.5623 13.9 (3,1,0)
59.14 1.5623 17.4 (1,3,0)
59.14 1.5623 10.4 (1,1,-2)
63.12 1.4729 3.3 (3,0,0)
63.12 1.4729 5.9 (2,3,0)
63.12 1.4729 1.3 (2,0,3)
69.47 1.3530 2.1 (4,2,2)
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Energy Properties

Formation Energy/atom
-0.28036
eV/atom
Energy/atom
-12.04328
eV/atom
Energy above Hull
0.2972
eV/atom
Uncorrected Energy
-2.3178
eV/atom
Volume/atom
37.36
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.9944
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.008870
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.2322
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.695%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5557
smaller = more stable mixing
VEC
2.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.129
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.191
Family
K-rich Multi-Component
Matrix Element
K · 0.333

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1100427
Reference Citation

The crystal structure and related material properties of KNaSb were obtained from the Materials Project database (MP-ID: mp-1100427, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_KNaSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41192565
_cell_length_b   5.41192499
_cell_length_c   5.41192400
_cell_angle_alpha   59.99999381
_cell_angle_beta   59.99999789
_cell_angle_gamma   59.99999804
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaSb
_chemical_formula_sum   'K1 Na1 Sb1'
_cell_volume   112.08312935
_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  0.50000000  0.50000000  0.50000000  1.0
  Na  Na1  1  0.25000000  0.25000000  0.25000000  1.0
  Sb  Sb2  1  0.00000000  0.00000000  0.00000000  1.0
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