Na6(WO3)7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867796 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Na6(WO3)7

MP-ID

mp-867796

Elements

Sites

Density

6.7436

g/cm³

Volume

433.58

Å³

Cell a

8.8460

Cell b

8.8460

Cell c

8.8460

α Angle

113.57

β Angle

113.57

γ Angle

113.57

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
22.47	3.9566	50.0	(1,0,-2)
22.47	3.9566	100.0	(2,0,-1)
31.98	2.7983	67.2	(2,1,-1)
32.00	2.7972	67.1	(3,-1,-2)
39.43	2.2852	4.7	(1,1,1)
39.45	2.2841	14.0	(3,1,-3)
45.87	1.9783	44.5	(4,0,-2)
51.65	1.7697	15.9	(1,0,-4)
51.65	1.7697	15.9	(4,0,-1)
51.67	1.7692	31.8	(5,-2,-2)
56.99	1.6158	13.6	(3,1,0)
57.02	1.6152	4.5	(3,0,-5)
57.02	1.6152	22.6	(4,-3,-3)
57.03	1.6150	13.5	(5,-1,-4)
66.87	1.3991	13.5	(4,2,-2)
66.90	1.3986	13.4	(6,-2,-4)
71.51	1.3193	6.0	(3,2,0)
71.54	1.3189	8.0	(6,-3,0)
71.54	1.3189	4.0	(6,0,-3)
71.55	1.3187	8.0	(6,-5,0)
71.55	1.3187	4.0	(6,0,-5)
76.06	1.2513	2.0	(1,1,-6)
76.06	1.2513	9.8	(5,2,-3)
76.08	1.2511	11.7	(7,-2,-3)

Get direct link

Energy Properties

Formation Energy/atom

-2.13216

eV/atom

Energy/atom

-8.09288

eV/atom

Energy above Hull

0.0442

eV/atom

Uncorrected Energy

-6.7549

eV/atom

Volume/atom

12.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.618

Element Family

Metalloid-Nonmetal

Solute Fraction

0.382

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9291

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7245

J/mol·K

Ω Parameter

2.0256

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.810%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9536

smaller = more stable mixing

VEC

3.882

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.280

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8457

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

O-rich Multi-Component

Matrix Element

O · 0.618

Related Tasks

Related computation task IDs (2)

aaabzffu aaadzkjt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867796

Reference Citation

The crystal structure and related material properties of Na6(WO3)7 were obtained from the Materials Project database (MP-ID: mp-867796, 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_Na6(WO3)7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.84595635
_cell_length_b   8.84595635
_cell_length_c   8.84595664
_cell_angle_alpha   113.57167068
_cell_angle_beta   113.57167068
_cell_angle_gamma   113.57167293
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na6(WO3)7
_chemical_formula_sum   'Na6 W7 O21'
_cell_volume   433.58180161
_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
  Na  Na0  1  0.57054900  0.14273900  0.28550800  1.0
  Na  Na1  1  0.14273900  0.28550800  0.57054900  1.0
  Na  Na2  1  0.28550800  0.57054900  0.14273900  1.0
  Na  Na3  1  0.71449200  0.42945100  0.85726100  1.0
  Na  Na4  1  0.85726100  0.71449200  0.42945100  1.0
  Na  Na5  1  0.42945100  0.85726100  0.71449200  1.0
  W  W6  1  0.78588700  0.07059300  0.64506100  1.0
  W  W7  1  0.07059300  0.64506100  0.78588700  1.0
  W  W8  1  0.64506100  0.78588700  0.07059300  1.0
  W  W9  1  0.92940700  0.35493900  0.21411300  1.0
  W  W10  1  0.21411300  0.92940700  0.35493900  1.0
  W  W11  1  0.35493900  0.21411300  0.92940700  1.0
  W  W12  1  0.50000000  0.50000000  0.50000000  1.0
  O  O13  1  0.78428200  0.07359700  0.14439200  1.0
  O  O14  1  0.56669600  0.63880800  0.78266100  1.0
  O  O15  1  0.36119200  0.21733900  0.43330400  1.0
  O  O16  1  0.50000000  0.00000000  0.50000000  1.0
  O  O17  1  0.92870800  0.35767200  0.71459500  1.0
  O  O18  1  0.78266100  0.56669600  0.63880800  1.0
  O  O19  1  0.07359700  0.14439200  0.78428200  1.0
  O  O20  1  0.35767200  0.71459500  0.92870800  1.0
  O  O21  1  0.28540500  0.07129200  0.64232800  1.0
  O  O22  1  0.85560800  0.21571800  0.92640300  1.0
  O  O23  1  0.14439200  0.78428200  0.07359700  1.0
  O  O24  1  0.71459500  0.92870800  0.35767200  1.0
  O  O25  1  0.50000000  0.50000000  0.00000000  1.0
  O  O26  1  0.64232800  0.28540500  0.07129200  1.0
  O  O27  1  0.92640300  0.85560800  0.21571800  1.0
  O  O28  1  0.07129200  0.64232800  0.28540500  1.0
  O  O29  1  0.63880800  0.78266100  0.56669600  1.0
  O  O30  1  0.21733900  0.43330400  0.36119200  1.0
  O  O31  1  0.43330400  0.36119200  0.21733900  1.0
  O  O32  1  0.00000000  0.50000000  0.50000000  1.0
  O  O33  1  0.21571800  0.92640300  0.85560800  1.0

Get direct link