KCoN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1029444 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

KCoN

MP-ID

mp-1029444

Elements

Sites

Density

3.2958

g/cm³

Volume

225.79

Å³

Cell a

3.4800

Cell b

6.3046

Cell c

10.2915

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
16.49	5.3760	100.0	(0,1,1)
17.23	5.1457	61.5	(0,0,2)
22.30	3.9865	4.0	(0,1,2)
28.31	3.1523	13.0	(0,2,0)
29.64	3.0141	42.5	(0,2,1)
29.65	3.0133	89.8	(0,1,3)
30.60	2.9213	13.2	(1,1,1)
31.02	2.8827	49.9	(1,0,2)
34.20	2.6216	24.0	(1,1,2)
37.76	2.3821	29.7	(0,1,4)
38.80	2.3211	24.8	(0,2,3)
39.56	2.2783	58.4	(1,2,1)
39.56	2.2780	11.9	(1,1,3)
42.49	2.1273	12.7	(1,2,2)
43.98	2.0590	5.6	(0,3,1)
46.18	1.9657	6.9	(1,1,4)
50.75	1.7990	1.0	(1,3,0)
52.60	1.7400	19.4	(2,0,0)
53.14	1.7234	4.5	(0,2,5)
53.75	1.7056	31.3	(1,1,5)
54.00	1.6982	25.0	(1,3,2)
55.51	1.6554	6.9	(2,1,1)
55.52	1.6551	5.0	(0,1,6)
55.77	1.6483	4.6	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.06897

eV/atom

Energy/atom

-9.52939

eV/atom

Energy above Hull

0.0293

eV/atom

Uncorrected Energy

-5.5545

eV/atom

Volume/atom

18.82

Å³

c/a Ratio

2.9573

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7779

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007870

μB/Å³

Elastic Properties

K_VRH

43.832

GPa

G_VRH

33.031

GPa

Young's Modulus E

79.199

GPa

Poisson Ratio ν

0.199

Pugh Ratio K/G

1.327

Vickers Hardness Est.

8.113

GPa

Ductility

Ductile

Anisotropy

-1.658

Lame λ

21.811

GPa

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

0.333

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

0.5659

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.956%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9066

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.661

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.410

Family

K-rich Multi-Component

Matrix Element

K · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-1.6580

Homogeneous Poisson ν

0.1990

Debye Temperature

451.2

Sound Velocity

3,494.5

m/s

Homogeneity

0.1990

Related Tasks

Related computation task IDs (3)

aaacgozq aaadumbs aaaecbxz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029444

Reference Citation

The crystal structure and related material properties of KCoN were obtained from the Materials Project database (MP-ID: mp-1029444, 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_KCoN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47997900
_cell_length_b   6.30456900
_cell_length_c   10.29145700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCoN
_chemical_formula_sum   'K4 Co4 N4'
_cell_volume   225.79217612
_cell_formula_units_Z   4
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  0.25000000  0.07755700  0.66448700  1.0
  K  K1  1  0.25000000  0.42244300  0.16448700  1.0
  K  K2  1  0.75000000  0.92244300  0.33551300  1.0
  K  K3  1  0.75000000  0.57755700  0.83551300  1.0
  Co  Co4  1  0.25000000  0.60036200  0.54351200  1.0
  Co  Co5  1  0.25000000  0.89963800  0.04351200  1.0
  Co  Co6  1  0.75000000  0.39963800  0.45648800  1.0
  Co  Co7  1  0.75000000  0.10036200  0.95648800  1.0
  N  N8  1  0.25000000  0.15255700  0.93582900  1.0
  N  N9  1  0.25000000  0.34744300  0.43582900  1.0
  N  N10  1  0.75000000  0.84744300  0.06417100  1.0
  N  N11  1  0.75000000  0.65255700  0.56417100  1.0

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