NaCu3O4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-756009 · Space group: Pm-3n (#223)

Materials Project API

Basic Information

Formula

NaCu3O4

MP-ID

mp-756009

Elements

Sites

Density

5.5988

g/cm³

Volume

164.68

Å³

Cell a

5.4813

Cell b

5.4813

Cell c

5.4813

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3n

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

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
22.95	3.8758	17.5	(1,1,0)
32.67	2.7406	1.2	(2,0,0)
36.66	2.4513	100.0	(2,1,0)
40.30	2.2377	34.8	(2,1,1)
52.82	1.7333	3.5	(3,1,0)
58.32	1.5823	23.8	(2,2,2)
60.94	1.5202	20.6	(3,2,0)
63.50	1.4649	16.2	(3,2,1)
68.47	1.3703	14.7	(4,0,0)
73.27	1.2920	1.9	(3,3,0)
80.26	1.1961	17.3	(4,2,1)
82.55	1.1686	3.5	(3,3,2)

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Energy Properties

Formation Energy/atom

-1.11696

eV/atom

Energy/atom

-5.29586

eV/atom

Energy above Hull

0.0357

eV/atom

Uncorrected Energy

-4.9524

eV/atom

Volume/atom

10.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0252

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000150

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

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

0.8269

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.356%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9394

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.712

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.487

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (3)

aaabzipg aaadbrsa aaaduxyl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756009

Reference Citation

The crystal structure and related material properties of NaCu3O4 were obtained from the Materials Project database (MP-ID: mp-756009, 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_NaCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48126400
_cell_length_b   5.48126400
_cell_length_c   5.48126400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCu3O4
_chemical_formula_sum   'Na2 Cu6 O8'
_cell_volume   164.68049354
_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  0.00000000  0.00000000  0.00000000  1.0
  Na  Na1  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.00000000  0.50000000  0.25000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.75000000  1.0
  Cu  Cu4  1  0.25000000  0.00000000  0.50000000  1.0
  Cu  Cu5  1  0.50000000  0.25000000  0.00000000  1.0
  Cu  Cu6  1  0.50000000  0.75000000  0.00000000  1.0
  Cu  Cu7  1  0.75000000  0.00000000  0.50000000  1.0
  O  O8  1  0.25000000  0.25000000  0.25000000  1.0
  O  O9  1  0.25000000  0.75000000  0.25000000  1.0
  O  O10  1  0.25000000  0.25000000  0.75000000  1.0
  O  O11  1  0.25000000  0.75000000  0.75000000  1.0
  O  O12  1  0.75000000  0.25000000  0.25000000  1.0
  O  O13  1  0.75000000  0.25000000  0.75000000  1.0
  O  O14  1  0.75000000  0.75000000  0.25000000  1.0
  O  O15  1  0.75000000  0.75000000  0.75000000  1.0

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