NaCu2O3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-754631 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

NaCu2O3

MP-ID

mp-754631

Elements

Sites

Density

4.3781

g/cm³

Volume

75.13

Å³

Cell a

6.1025

Cell b

6.1025

Cell c

3.4492

α Angle

90.00

β Angle

90.00

γ Angle

144.21

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
15.26	5.8072	15.4	(1,-1,0)
24.95	3.5692	22.4	(1,0,0)
25.83	3.4493	100.0	(0,0,1)
30.14	2.9656	34.6	(1,-1,1)
30.79	2.9036	8.0	(2,-2,0)
33.26	2.6938	46.0	(2,-1,0)
36.22	2.4803	61.6	(1,0,1)
40.61	2.2213	24.9	(2,-2,1)
42.58	2.1231	15.9	(2,-1,1)
46.94	1.9357	26.4	(3,-3,0)
48.55	1.8754	26.3	(1,1,0)
51.19	1.7846	1.3	(2,0,0)
53.10	1.7246	19.5	(0,0,2)
53.47	1.7138	4.4	(3,-2,1)
54.35	1.6881	18.3	(3,-3,1)
55.80	1.6476	19.2	(1,1,1)
58.21	1.5850	9.4	(2,0,1)
58.60	1.5753	2.5	(3,-1,0)
59.53	1.5529	3.6	(1,0,2)
61.07	1.5174	5.8	(4,-3,0)
62.65	1.4828	2.0	(2,-2,2)
64.11	1.4525	14.4	(2,-1,2)
65.09	1.4330	11.3	(3,-1,1)
67.43	1.3889	18.1	(4,-3,1)

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Energy Properties

Formation Energy/atom

-1.14033

eV/atom

Energy/atom

-5.20433

eV/atom

Energy above Hull

0.0823

eV/atom

Uncorrected Energy

-4.8608

eV/atom

Volume/atom

12.52

Å³

c/a Ratio

0.5652

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

69.185

GPa

G_VRH

36.587

GPa

Young's Modulus E

93.312

GPa

Poisson Ratio ν

0.275

Pugh Ratio K/G

1.891

Vickers Hardness Est.

4.796

GPa

Ductility

Brittle

Anisotropy

1.644

Lame λ

44.794

GPa

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

0.437

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.6440

Homogeneous Poisson ν

0.2750

Debye Temperature

452.6

Sound Velocity

3,219.0

m/s

Homogeneity

0.2750

Related Tasks

Related computation task IDs (5)

aaadolnd aaadutjw aaadylko aaaesodq aaafbmir

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754631

Reference Citation

The crystal structure and related material properties of NaCu2O3 were obtained from the Materials Project database (MP-ID: mp-754631, 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_NaCu2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.10247703
_cell_length_b   6.10247703
_cell_length_c   3.44924500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   144.20549956
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCu2O3
_chemical_formula_sum   'Na1 Cu2 O3'
_cell_volume   75.12820087
_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  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu1  1  0.65783900  0.34216100  0.00000000  1.0
  Cu  Cu2  1  0.34216100  0.65783900  0.00000000  1.0
  O  O3  1  0.82065400  0.17934600  0.00000000  1.0
  O  O4  1  0.50000000  0.50000000  0.00000000  1.0
  O  O5  1  0.17934600  0.82065400  0.00000000  1.0

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