Na(CuO)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760829 · Space group: P4_2/nmc (#137)

Materials Project API

Basic Information

Formula

Na(CuO)2

MP-ID

mp-760829

Elements

Sites

Density

5.1858

g/cm³

Volume

466.43

Å³

Cell a

5.9788

Cell b

5.9788

Cell c

13.0484

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/nmc

Point Group

4/mmm

Crystal System

Tetragonal

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
13.57	6.5242	28.0	(0,0,2)
16.31	5.4354	5.2	(1,0,-1)
16.31	5.4354	10.4	(0,1,1)
16.31	5.4354	5.2	(1,0,1)
20.15	4.4079	7.9	(1,0,-2)
20.15	4.4079	7.9	(0,1,-2)
20.15	4.4079	7.9	(0,1,2)
20.15	4.4079	7.9	(1,0,2)
25.32	3.5172	1.8	(1,0,-3)
25.32	3.5172	3.5	(0,1,3)
25.32	3.5172	1.8	(1,0,3)
27.34	3.2621	6.3	(0,0,4)
30.68	2.9139	4.2	(2,0,-1)
30.68	2.9139	8.4	(0,2,1)
30.68	2.9139	4.2	(2,0,1)
36.31	2.4741	1.3	(2,1,-2)
36.31	2.4741	2.6	(2,-1,-2)
36.31	2.4741	1.3	(1,-2,-2)
36.31	2.4741	1.3	(1,-2,2)
36.31	2.4741	3.9	(2,1,2)
36.47	2.4636	34.7	(2,0,-3)
36.47	2.4636	34.7	(0,2,-3)
36.47	2.4636	34.7	(0,2,3)
36.47	2.4636	34.7	(2,0,3)

Get direct link

Energy Properties

Formation Energy/atom

-1.11523

eV/atom

Energy/atom

-5.00244

eV/atom

Energy above Hull

0.0073

eV/atom

Uncorrected Energy

-8.4584

eV/atom

Volume/atom

11.66

Å³

c/a Ratio

2.1825

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9992

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.5752

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.473%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9792

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.748

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.548

Family

Cu-rich Multi-Component

Matrix Element

Cu · 0.400

Related Tasks

Related computation task IDs (2)

aaabzavy aaagbgxf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760829

Reference Citation

The crystal structure and related material properties of Na(CuO)2 were obtained from the Materials Project database (MP-ID: mp-760829, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Na(CuO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97880435
_cell_length_b   5.97880339
_cell_length_c   13.04841518
_cell_angle_alpha   90.00001150
_cell_angle_beta   90.00009150
_cell_angle_gamma   89.99999770
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na(CuO)2
_chemical_formula_sum   'Na8 Cu16 O16'
_cell_volume   466.42989797
_cell_formula_units_Z   8
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  0.26164236  -0.00000012  0.07735526  1.0
  Na  Na1  1  0.50000116  0.76163581  0.57735603  1.0
  Na  Na2  1  0.50000118  0.23836424  0.57735614  1.0
  Na  Na3  1  0.73835359  -0.00000014  0.07735551  1.0
  Na  Na4  1  0.76163281  0.50000018  0.42264370  1.0
  Na  Na5  1  0.00000069  0.73835571  0.92264507  1.0
  Na  Na6  1  0.00000067  0.26164423  0.92264497  1.0
  Na  Na7  1  0.23836158  0.50000017  0.42264384  1.0
  Cu  Cu8  1  0.25183708  0.50000000  0.10934477  1.0
  Cu  Cu9  1  0.25149431  0.49999990  0.74432305  1.0
  Cu  Cu10  1  0.50000233  0.25183150  0.89065561  1.0
  Cu  Cu11  1  0.49999996  0.25149500  0.25567833  1.0
  Cu  Cu12  1  0.49999989  0.74850511  0.25567795  1.0
  Cu  Cu13  1  0.50000214  0.74816852  0.89065491  1.0
  Cu  Cu14  1  0.74850485  0.49999989  0.74432138  1.0
  Cu  Cu15  1  0.74817459  0.49999997  0.10934460  1.0
  Cu  Cu16  1  0.75183899  0.00000011  0.39066313  1.0
  Cu  Cu17  1  0.75151997  0.00000013  0.75565185  1.0
  Cu  Cu18  1  -0.00000075  0.75152011  0.24434829  1.0
  Cu  Cu19  1  -0.00000077  0.24847977  0.24434794  1.0
  Cu  Cu20  1  0.00000346  0.75183247  0.60933781  1.0
  Cu  Cu21  1  0.00000351  0.24816739  0.60933750  1.0
  Cu  Cu22  1  0.24847956  0.00000021  0.75565215  1.0
  Cu  Cu23  1  0.24817254  0.00000002  0.39066273  1.0
  O  O24  1  0.28045103  -0.00000004  0.89677779  1.0
  O  O25  1  0.28306681  0.49999994  0.88420915  1.0
  O  O26  1  0.49999855  0.28306589  0.11579145  1.0
  O  O27  1  0.49999814  0.78046220  0.39679784  1.0
  O  O28  1  0.49999813  0.21953789  0.39679813  1.0
  O  O29  1  0.49999857  0.71693394  0.11579123  1.0
  O  O30  1  0.71693284  0.49999997  0.88420854  1.0
  O  O31  1  0.71954049  -0.00000002  0.89677698  1.0
  O  O32  1  0.78046024  0.49999999  0.60320185  1.0
  O  O33  1  0.78306906  -0.00000002  0.61576757  1.0
  O  O34  1  -0.00000329  0.71954470  0.10322266  1.0
  O  O35  1  -0.00000329  0.28045520  0.10322243  1.0
  O  O36  1  -0.00000123  0.78306943  0.38423302  1.0
  O  O37  1  -0.00000123  0.21693077  0.38423286  1.0
  O  O38  1  0.21693088  -0.00000001  0.61576695  1.0
  O  O39  1  0.21953659  0.49999999  0.60320304  1.0

Get direct link