Na7(CuO3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-773596 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Na7(CuO3)2

MP-ID

mp-773596

Elements

Sites

Density

2.9300

g/cm³

Volume

435.27

Å³

Cell a

7.8306

Cell b

7.8306

Cell c

10.7262

α Angle

76.31

β Angle

76.31

γ Angle

43.18

Space Group

C2/c

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
12.57	7.0413	2.3	(1,1,0)
16.62	5.3338	36.1	(1,0,0)
17.10	5.1864	12.3	(0,0,2)
17.95	4.9412	12.7	(1,0,1)
18.48	4.7999	7.7	(1,1,2)
19.43	4.5677	10.6	(1,0,-1)
22.73	3.9116	28.3	(1,0,2)
23.76	3.7454	14.6	(1,1,-2)
24.27	3.6680	50.8	(2,1,1)
24.46	3.6397	13.2	(2,1,0)
25.30	3.5207	53.6	(2,2,0)
26.74	3.3338	18.9	(2,2,2)
27.01	3.3013	3.2	(2,1,2)
27.53	3.2404	8.2	(2,1,-1)
29.40	3.0381	1.8	(1,0,3)
31.99	2.7976	15.4	(2,1,3)
32.73	2.7361	12.4	(2,1,-2)
33.60	2.6669	3.2	(2,0,0)
33.65	2.6632	5.2	(1,1,4)
33.89	2.6452	12.8	(2,0,1)
34.23	2.6195	44.0	(2,2,-2)
34.51	2.5991	2.6	(3,2,1)
35.56	2.5249	100.0	(2,0,-1)
35.75	2.5119	90.0	(3,2,2)

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Energy Properties

Formation Energy/atom

-1.37890

eV/atom

Energy/atom

-4.53078

eV/atom

Energy above Hull

0.0436

eV/atom

Uncorrected Energy

-4.2560

eV/atom

Volume/atom

14.51

Å³

c/a Ratio

1.3698

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013780

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.467

Element Family

Alkali-AlkEarth

Solute Fraction

0.533

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9908

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2378

J/mol·K

Ω Parameter

0.4087

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.732%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1666

smaller = more stable mixing

VEC

3.533

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.582

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9019

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.424

Family

Na-rich Multi-Component

Matrix Element

Na · 0.467

Related Tasks

Related computation task IDs (3)

aaabziun aaadrxda aaadzsbb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773596

Reference Citation

The crystal structure and related material properties of Na7(CuO3)2 were obtained from the Materials Project database (MP-ID: mp-773596, 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_Na7(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83062516
_cell_length_b   7.83062516
_cell_length_c   10.72614717
_cell_angle_alpha   76.30868885
_cell_angle_beta   76.30868885
_cell_angle_gamma   43.18370451
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na7(CuO3)2
_chemical_formula_sum   'Na14 Cu4 O12'
_cell_volume   435.27254212
_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  0.30385500  0.57768300  0.15101500  1.0
  Na  Na1  1  0.42633600  0.23908400  0.40546300  1.0
  Na  Na2  1  0.57768300  0.30385500  0.65101500  1.0
  Na  Na3  1  0.81127600  0.74113200  0.30358200  1.0
  Na  Na4  1  0.23908400  0.42633600  0.90546300  1.0
  Na  Na5  1  0.25886800  0.18872400  0.19641800  1.0
  Na  Na6  1  0.74113200  0.81127600  0.80358200  1.0
  Na  Na7  1  0.76091600  0.57366400  0.09453700  1.0
  Na  Na8  1  0.18872400  0.25886800  0.69641800  1.0
  Na  Na9  1  0.42231700  0.69614500  0.34898500  1.0
  Na  Na10  1  0.57366400  0.76091600  0.59453700  1.0
  Na  Na11  1  0.93068100  0.06931900  0.25000000  1.0
  Na  Na12  1  0.69614500  0.42231700  0.84898500  1.0
  Na  Na13  1  0.06931900  0.93068100  0.75000000  1.0
  Cu  Cu14  1  0.75610500  0.99702600  0.03899400  1.0
  Cu  Cu15  1  0.99702600  0.75610500  0.53899400  1.0
  Cu  Cu16  1  0.00297400  0.24389500  0.46100600  1.0
  Cu  Cu17  1  0.24389500  0.00297400  0.96100600  1.0
  O  O18  1  0.13158800  0.67367900  0.37235200  1.0
  O  O19  1  0.60732900  0.14926400  0.19112300  1.0
  O  O20  1  0.67367900  0.13158800  0.87235200  1.0
  O  O21  1  0.99998600  0.65231800  0.08220100  1.0
  O  O22  1  0.14926400  0.60732900  0.69112300  1.0
  O  O23  1  0.34768200  0.00001400  0.41779900  1.0
  O  O24  1  0.65231800  0.99998600  0.58220100  1.0
  O  O25  1  0.85073600  0.39267100  0.30887700  1.0
  O  O26  1  0.00001400  0.34768200  0.91779900  1.0
  O  O27  1  0.32632100  0.86841200  0.12764800  1.0
  O  O28  1  0.39267100  0.85073600  0.80887700  1.0
  O  O29  1  0.86841200  0.32632100  0.62764800  1.0

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