K5Na3Nb5(WO8)3

High-Entropy Materials HEA

MP-ID: mp-1076481 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

K5Na3Nb5(WO8)3

MP-ID

mp-1076481

Elements

Sites

Density

5.2853

g/cm³

Volume

522.95

Å³

Cell a

8.0559

Cell b

8.0567

Cell c

8.0574

α Angle

89.99

β Angle

89.70

γ Angle

89.98

Space Group

Point Group

Crystal System

Triclinic

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
10.98	8.0573	5.3	(0,0,1)
10.98	8.0567	35.7	(0,1,0)
10.98	8.0558	4.3	(1,0,0)
15.51	5.7117	2.8	(1,0,1)
15.55	5.6976	1.2	(1,1,0)
15.55	5.6976	1.2	(0,1,1)
15.55	5.6968	2.8	(0,1,-1)
15.56	5.6957	2.8	(1,-1,0)
15.60	5.6820	1.3	(1,0,-1)
19.04	4.6603	1.3	(1,1,1)
19.05	4.6588	1.3	(1,-1,1)
19.11	4.6437	1.3	(1,1,-1)
19.11	4.6431	1.3	(1,-1,-1)
22.06	4.0287	99.9	(0,0,2)
22.07	4.0284	100.0	(0,2,0)
22.07	4.0279	100.0	(2,0,0)
24.71	3.6035	6.1	(0,1,2)
24.71	3.6033	1.0	(0,2,1)
24.71	3.6032	6.1	(2,1,0)
24.71	3.6031	6.1	(0,1,-2)
24.72	3.6022	6.2	(2,-1,0)
24.76	3.5953	1.0	(2,0,-1)
31.32	2.8559	72.0	(2,0,2)
31.40	2.8488	71.5	(2,2,0)

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Energy Properties

Formation Energy/atom

-2.58592

eV/atom

Energy/atom

-8.03127

eV/atom

Energy above Hull

0.0194

eV/atom

Uncorrected Energy

-7.2862

eV/atom

Volume/atom

13.07

Å³

c/a Ratio

1.0002

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 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

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

4.6936

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.973%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0760

smaller = more stable mixing

VEC

3.675

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.557

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7549

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacjglz aaaefkab

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076481

Reference Citation

The crystal structure and related material properties of K5Na3Nb5(WO8)3 were obtained from the Materials Project database (MP-ID: mp-1076481, 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_K5Na3Nb5(WO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.05585900
_cell_length_b   8.05674047
_cell_length_c   8.05741447
_cell_angle_alpha   89.99199780
_cell_angle_beta   89.70143167
_cell_angle_gamma   89.98043617
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K5Na3Nb5(WO8)3
_chemical_formula_sum   'K5 Na3 Nb5 W3 O24'
_cell_volume   522.95101303
_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  0.24909400  0.25025200  0.24896900  1.0
  K  K1  1  0.24901300  0.74966300  0.24896500  1.0
  K  K2  1  0.75104900  0.25087900  0.24911700  1.0
  K  K3  1  0.75109900  0.74909800  0.24913600  1.0
  K  K4  1  0.75089200  0.74975300  0.75109600  1.0
  Na  Na5  1  0.24881300  0.25068700  0.75104800  1.0
  Na  Na6  1  0.24884200  0.74926100  0.75106000  1.0
  Na  Na7  1  0.75107000  0.25058900  0.75113600  1.0
  Nb  Nb8  1  0.00055100  0.49900200  0.99874400  1.0
  Nb  Nb9  1  0.00032900  0.49961300  0.50134500  1.0
  Nb  Nb10  1  0.49905200  0.00030700  0.50252900  1.0
  Nb  Nb11  1  0.49976900  0.49962700  0.99855000  1.0
  Nb  Nb12  1  0.49952200  0.49946400  0.50109100  1.0
  W  W13  1  0.00040000  0.00001000  0.99859200  1.0
  W  W14  1  0.99997400  0.00039100  0.50111900  1.0
  W  W15  1  0.49965700  0.00038400  0.99980000  1.0
  O  O16  1  0.25168500  0.00033500  0.99420200  1.0
  O  O17  1  0.24700100  0.00045600  0.50448200  1.0
  O  O18  1  0.24845200  0.49952400  0.99577700  1.0
  O  O19  1  0.25091500  0.49946400  0.50411700  1.0
  O  O20  1  0.74816300  0.00208600  0.99866500  1.0
  O  O21  1  0.75372100  0.00174000  0.50154000  1.0
  O  O22  1  0.75148800  0.49836000  0.99751300  1.0
  O  O23  1  0.74904700  0.49827700  0.50267100  1.0
  O  O24  1  0.00058400  0.24546100  0.99650600  1.0
  O  O25  1  0.00036600  0.25220800  0.50415200  1.0
  O  O26  1  0.00164900  0.75517000  0.99725300  1.0
  O  O27  1  0.00186800  0.74763800  0.50257100  1.0
  O  O28  1  0.49975700  0.25202700  0.99568800  1.0
  O  O29  1  0.49948300  0.24716300  0.50372700  1.0
  O  O30  1  0.49803900  0.74778300  0.99739200  1.0
  O  O31  1  0.49823400  0.75303400  0.50268000  1.0
  O  O32  1  0.99947400  0.00047200  0.25100100  1.0
  O  O33  1  0.00282400  0.00185900  0.74912500  1.0
  O  O34  1  0.00031900  0.49957400  0.24841500  1.0
  O  O35  1  0.00187600  0.49841900  0.75158600  1.0
  O  O36  1  0.50109800  0.00030400  0.24670300  1.0
  O  O37  1  0.49706300  0.00178800  0.75176900  1.0
  O  O38  1  0.49969400  0.49946600  0.25106900  1.0
  O  O39  1  0.49807400  0.49841500  0.74910000  1.0

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