Na3(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-754483 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Na3(CuO2)2

MP-ID

mp-754483

Elements

Sites

Density

3.6894

g/cm³

Volume

117.05

Å³

Cell a

5.6244

Cell b

5.6244

Cell c

8.1669

α Angle

66.71

β Angle

66.71

γ Angle

29.77

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
11.88	7.4520	8.9	(0,0,1)
16.94	5.2329	49.6	(1,1,1)
17.88	4.9598	35.7	(1,1,0)
23.88	3.7260	75.6	(0,0,2)
25.32	3.5180	63.4	(1,1,-1)
32.27	2.7743	2.3	(1,0,0)
33.07	2.7087	38.9	(1,1,3)
33.08	2.7084	30.2	(2,2,1)
33.14	2.7031	8.2	(1,0,1)
34.27	2.6165	6.5	(2,2,2)
35.57	2.5241	73.4	(1,1,-2)
35.81	2.5079	55.4	(1,0,-1)
36.22	2.4799	5.2	(2,2,0)
38.16	2.3583	4.6	(1,0,2)
39.47	2.2832	1.9	(2,2,3)
39.91	2.2587	3.3	(2,1,1)
41.50	2.1759	10.9	(2,1,0)
42.08	2.1475	100.0	(2,1,2)
42.89	2.1087	4.6	(2,2,-1)
46.18	1.9658	4.3	(1,0,3)
47.15	1.9276	6.7	(1,1,-3)
47.57	1.9116	11.2	(2,1,3)
48.89	1.8630	2.2	(0,0,4)
52.16	1.7536	4.3	(1,0,-3)

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Energy Properties

Formation Energy/atom

-1.33367

eV/atom

Energy/atom

-4.89094

eV/atom

Energy above Hull

0.0434

eV/atom

Uncorrected Energy

-4.5856

eV/atom

Volume/atom

13.01

Å³

c/a Ratio

1.4521

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0050

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008590

μB/Å³

Elastic Properties

K_VRH

33.577

GPa

G_VRH

21.098

GPa

Young's Modulus E

52.333

GPa

Poisson Ratio ν

0.240

Pugh Ratio K/G

1.591

Vickers Hardness Est.

3.912

GPa

Ductility

Ductile

Anisotropy

9.952

Lame λ

19.512

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

0.4395

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.218%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1123

smaller = more stable mixing

VEC

4.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.026

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.405

Family

O-rich Multi-Component

Matrix Element

O · 0.444

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

9.9520

Homogeneous Poisson ν

0.2400

Debye Temperature

368.8

Sound Velocity

2,651.8

m/s

Homogeneity

0.2400

Related Tasks

Related computation task IDs (5)

aaadcecq aaadoeiq aaadvrrn aaaepwpx aaafbeoz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754483

Reference Citation

The crystal structure and related material properties of Na3(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-754483, 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_Na3(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62437784
_cell_length_b   5.62437784
_cell_length_c   8.16685753
_cell_angle_alpha   66.70764260
_cell_angle_beta   66.70764260
_cell_angle_gamma   29.77084357
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3(CuO2)2
_chemical_formula_sum   'Na3 Cu2 O4'
_cell_volume   117.04906259
_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  0.62210100  0.62210100  0.11649200  1.0
  Na  Na1  1  0.00000000  0.00000000  0.50000000  1.0
  Na  Na2  1  0.37789900  0.37789900  0.88350800  1.0
  Cu  Cu3  1  0.82868700  0.82868700  0.27938300  1.0
  Cu  Cu4  1  0.17131300  0.17131300  0.72061700  1.0
  O  O5  1  0.74811300  0.74811300  0.80364900  1.0
  O  O6  1  0.58489300  0.58489300  0.65485900  1.0
  O  O7  1  0.41510700  0.41510700  0.34514100  1.0
  O  O8  1  0.25188700  0.25188700  0.19635100  1.0

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