Na4WO5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-820801 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Na4WO5

MP-ID

mp-820801

Elements

Sites

Density

4.6844

g/cm³

Volume

252.25

Å³

Cell a

5.7422

Cell b

5.7768

Cell c

8.6104

α Angle

109.21

β Angle

101.33

γ Angle

102.32

Space Group

P-1

Point Group

-1

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
11.37	7.7837	16.2	(0,0,1)
16.42	5.3983	39.7	(0,1,-1)
16.51	5.3705	10.0	(1,0,0)
17.04	5.2032	4.3	(0,1,0)
17.14	5.1745	100.0	(1,0,-1)
19.88	4.4670	35.7	(1,-1,0)
22.01	4.0381	25.1	(1,-1,1)
22.62	3.9312	17.4	(0,1,-2)
22.67	3.9221	24.2	(1,0,1)
22.85	3.8918	28.5	(0,0,2)
23.86	3.7289	3.6	(1,-1,-1)
23.97	3.7122	35.9	(0,1,1)
27.21	3.2774	12.2	(1,1,0)
27.23	3.2754	16.3	(1,1,-2)
29.01	3.0781	2.2	(1,-1,2)
31.76	2.8172	10.6	(0,2,-1)
31.86	2.8090	13.2	(1,-1,-2)
31.96	2.8002	1.3	(2,0,-1)
32.03	2.7939	3.0	(0,1,-3)
32.07	2.7912	10.2	(1,0,2)
32.47	2.7575	1.9	(1,-2,1)
32.61	2.7458	6.1	(2,-1,0)
33.19	2.6991	3.2	(0,2,-2)
33.37	2.6852	2.3	(2,0,0)

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Energy Properties

Formation Energy/atom

1.32812

eV/atom

Energy/atom

-2.97836

eV/atom

Energy above Hull

3.4631

eV/atom

Uncorrected Energy

-2.3021

eV/atom

Volume/atom

12.61

Å³

c/a Ratio

1.4995

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.8915

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9433

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8430

J/mol·K

Ω Parameter

1.1844

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.546%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1833

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.611

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8587

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.277

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabusfh aaabwgbs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-820801

Reference Citation

The crystal structure and related material properties of Na4WO5 were obtained from the Materials Project database (MP-ID: mp-820801, 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_Na4WO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74220000
_cell_length_b   5.77678704
_cell_length_c   8.61041295
_cell_angle_alpha   109.21438057
_cell_angle_beta   101.32926712
_cell_angle_gamma   102.32052496
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4WO5
_chemical_formula_sum   'Na8 W2 O10'
_cell_volume   252.24913170
_cell_formula_units_Z   2
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  0.40602900  0.61018300  0.90223900  1.0
  Na  Na1  1  0.82660300  0.21451200  0.29284900  1.0
  Na  Na2  1  0.90414000  0.59919500  0.39791800  1.0
  Na  Na3  1  0.09586000  0.40080500  0.60208200  1.0
  Na  Na4  1  0.59397100  0.38981700  0.09776100  1.0
  Na  Na5  1  0.00000000  0.00000000  0.50000000  1.0
  Na  Na6  1  0.50000000  0.00000000  0.00000000  1.0
  Na  Na7  1  0.17339700  0.78548800  0.70715100  1.0
  W  W8  1  0.30637000  0.20800000  0.79509900  1.0
  W  W9  1  0.69363000  0.79200000  0.20490100  1.0
  O  O10  1  0.91581200  0.94095900  0.84416100  1.0
  O  O11  1  0.08418800  0.05904100  0.15583900  1.0
  O  O12  1  0.49099300  0.62024700  0.60066600  1.0
  O  O13  1  0.50900700  0.37975300  0.39933400  1.0
  O  O14  1  0.32174000  0.53647100  0.24176900  1.0
  O  O15  1  0.67826000  0.46352900  0.75823100  1.0
  O  O16  1  0.95930100  0.22731600  0.96342200  1.0
  O  O17  1  0.04069900  0.77268400  0.03657800  1.0
  O  O18  1  0.42615700  0.89449400  0.31448300  1.0
  O  O19  1  0.57384300  0.10550600  0.68551700  1.0

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