KZr2Nb

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631345 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

KZr2Nb

MP-ID

mp-631345

Elements

Sites

Density

5.5521

g/cm³

Volume

94.05

Å³

Cell a

5.1045

Cell b

5.1045

Cell c

5.1045

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
21.32	4.1678	6.8	(1,1,1)
24.66	3.6094	3.0	(1,1,0)
35.16	2.5523	100.0	(2,1,1)
41.49	2.1766	3.8	(2,2,1)
50.58	1.8047	17.1	(2,2,0)
55.48	1.6561	1.7	(3,2,2)
57.06	1.6142	1.3	(3,2,1)
63.09	1.4736	34.1	(3,3,2)
67.41	1.3893	1.3	(3,3,3)
74.33	1.2761	10.3	(4,2,2)
78.36	1.2202	1.2	(4,3,2)
84.97	1.1414	14.5	(4,3,1)

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Energy Properties

Formation Energy/atom

1.00623

eV/atom

Energy/atom

-18.05675

eV/atom

Energy above Hull

1.0062

eV/atom

Uncorrected Energy

-6.0706

eV/atom

Volume/atom

23.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

66.328

GPa

G_VRH

-9.647

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.576

Pugh Ratio K/G

-6.876

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-18.306

Lame λ

72.759

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

7.9338

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.664%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2822

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

Zr-based Alloy

Matrix Element

Zr · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-18.3060

Homogeneous Poisson ν

0.5760

Homogeneity

0.5760

Related Tasks

Related computation task IDs (5)

aaadnvmx aaadvyza aaadyert aaaetgad aaafjcvi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631345

Reference Citation

The crystal structure and related material properties of KZr2Nb were obtained from the Materials Project database (MP-ID: mp-631345, 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…

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Raw CIF Data

# generated using pymatgen
data_KZr2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10452607
_cell_length_b   5.10452607
_cell_length_c   5.10452607
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Nb
_chemical_formula_sum   'K1 Zr2 Nb1'
_cell_volume   94.04837178
_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  0.00000000  0.00000000  0.00000000  1.0
  Zr  Zr1  1  0.25000000  0.25000000  0.25000000  1.0
  Zr  Zr2  1  0.75000000  0.75000000  0.75000000  1.0
  Nb  Nb3  1  0.50000000  0.50000000  0.50000000  1.0

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