NaCu2O3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779328 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

NaCu2O3

MP-ID

mp-779328

Elements

Sites

Density

5.3615

g/cm³

Volume

122.70

Å³

Cell a

5.2323

Cell b

5.2323

Cell c

5.3827

α Angle

78.97

β Angle

78.97

γ Angle

116.62

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
17.69	5.0132	34.7	(0,0,1)
19.94	4.4522	7.0	(1,-1,0)
20.00	4.4385	13.2	(1,0,0)
22.17	4.0103	9.1	(1,0,1)
26.78	3.3289	5.8	(1,-1,1)
30.84	2.8998	2.5	(1,0,-1)
32.99	2.7153	7.7	(1,1,1)
34.94	2.5678	4.6	(2,-1,0)
35.05	2.5600	29.7	(1,1,0)
35.82	2.5066	28.5	(0,0,2)
36.28	2.4763	51.4	(2,-1,1)
40.15	2.2458	56.4	(1,1,2)
40.65	2.2193	1.5	(2,0,0)
42.38	2.1329	100.0	(2,-1,-1)
44.53	2.0345	2.6	(2,-2,1)
45.73	1.9839	2.7	(2,-1,2)
46.92	1.9365	1.9	(1,0,-2)
53.47	1.7138	1.6	(1,1,3)
53.84	1.7028	2.0	(2,1,2)
54.64	1.6798	1.1	(3,-1,0)
55.73	1.6494	4.8	(2,-1,-2)
57.63	1.5994	1.4	(2,0,3)
59.28	1.5589	30.4	(3,0,1)
60.31	1.5346	27.9	(2,-1,3)

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Energy Properties

Formation Energy/atom

-1.11439

eV/atom

Energy/atom

-5.17839

eV/atom

Energy above Hull

0.1082

eV/atom

Uncorrected Energy

-4.8349

eV/atom

Volume/atom

10.22

Å³

c/a Ratio

1.0287

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9972

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.016280

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.6731

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.066%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9862

smaller = more stable mixing

VEC

5.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.769

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.419

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (5)

aaadqdhn aaadvggr aaadyofc aaaeplpr aaafayll

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779328

Reference Citation

The crystal structure and related material properties of NaCu2O3 were obtained from the Materials Project database (MP-ID: mp-779328, 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…

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Raw CIF Data

# generated using pymatgen
data_NaCu2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23229939
_cell_length_b   5.23229939
_cell_length_c   5.38267621
_cell_angle_alpha   78.97290478
_cell_angle_beta   78.97290478
_cell_angle_gamma   116.61994820
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCu2O3
_chemical_formula_sum   'Na2 Cu4 O6'
_cell_volume   122.69775906
_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  0.16822300  0.83177700  0.50000000  1.0
  Na  Na1  1  0.83177700  0.16822300  0.50000000  1.0
  Cu  Cu2  1  0.66462500  0.33537500  0.00000000  1.0
  Cu  Cu3  1  0.33537500  0.66462500  0.00000000  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.38164900  0.07362200  0.80501600  1.0
  O  O7  1  0.61835100  0.92637800  0.19498400  1.0
  O  O8  1  0.07362200  0.38164900  0.80501600  1.0
  O  O9  1  0.31697500  0.31697500  0.26405700  1.0
  O  O10  1  0.92637800  0.61835100  0.19498400  1.0
  O  O11  1  0.68302500  0.68302500  0.73594300  1.0

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