K2NaVF6

High-Entropy Materials HEA

MP-ID: mp-1080537 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

K2NaVF6

MP-ID

mp-1080537

Elements

Sites

Density

2.9028

g/cm³

Volume

152.23

Å³

Cell a

5.9934

Cell b

5.9934

Cell c

5.9934

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

Yes

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 18)

2θ	d (Å)	I	hkl
18.13	4.8936	26.6	(1,1,1)
20.96	4.2380	10.3	(1,1,0)
29.81	2.9967	100.0	(2,1,1)
35.11	2.5556	4.3	(2,2,1)
36.73	2.4468	39.1	(2,2,2)
42.67	2.1190	89.7	(2,2,0)
48.00	1.8953	3.2	(3,2,1)
52.92	1.7302	33.8	(3,3,2)
56.41	1.6312	5.4	(3,3,3)
61.93	1.4984	47.3	(4,2,2)
65.11	1.4327	3.3	(4,3,2)
66.15	1.4127	1.1	(4,3,3)
70.23	1.3402	15.9	(4,3,1)
74.22	1.2778	7.4	(4,4,2)
78.12	1.2234	13.7	(4,4,4)
81.01	1.1869	2.6	(5,2,2)
85.79	1.1327	17.3	(5,4,3)
88.63	1.1035	1.2	(5,4,2)

Get direct link

Energy Properties

Formation Energy/atom

-3.16305

eV/atom

Energy/atom

-5.58063

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.1334

eV/atom

Volume/atom

15.22

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

4.4592

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

68.024%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.4512

smaller = more stable mixing

VEC

3.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.720

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnegr aaadsxic aaaeubsl aaaeyvru aaafiydl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080537

Reference Citation

The crystal structure and related material properties of K2NaVF6 were obtained from the Materials Project database (MP-ID: mp-1080537, 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_K2NaVF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99342294
_cell_length_b   5.99342294
_cell_length_c   5.99342294
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2NaVF6
_chemical_formula_sum   'K2 Na1 V1 F6'
_cell_volume   152.23334091
_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  0.25000000  0.25000000  0.25000000  1.0
  K  K1  1  0.75000000  0.75000000  0.75000000  1.0
  Na  Na2  1  0.50000000  0.50000000  0.50000000  1.0
  V  V3  1  0.00000000  0.00000000  0.00000000  1.0
  F  F4  1  0.76694700  0.76694700  0.23305300  1.0
  F  F5  1  0.76694700  0.23305300  0.23305300  1.0
  F  F6  1  0.76694700  0.23305300  0.76694700  1.0
  F  F7  1  0.23305300  0.76694700  0.76694700  1.0
  F  F8  1  0.23305300  0.76694700  0.23305300  1.0
  F  F9  1  0.23305300  0.23305300  0.76694700  1.0

Get direct link