Na5CuO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-754584 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Na5CuO4

MP-ID

mp-754584

Elements

Sites

Density

2.7706

g/cm³

Volume

290.67

Å³

Cell a

5.3968

Cell b

7.2046

Cell c

7.4759

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

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
16.43	5.3968	9.6	(1,0,0)
17.09	5.1877	70.4	(0,1,1)
20.29	4.3757	90.6	(1,0,1)
20.56	4.3193	33.9	(1,1,0)
23.80	3.7380	1.8	(0,0,2)
29.06	3.0729	5.3	(1,0,2)
29.82	2.9962	49.9	(1,2,0)
31.66	2.8265	21.0	(1,1,2)
32.19	2.7811	100.0	(1,2,1)
33.20	2.6984	37.0	(2,0,0)
34.58	2.5938	41.8	(0,2,2)
35.36	2.5381	2.3	(2,0,1)
35.53	2.5270	1.6	(2,1,0)
37.57	2.3939	11.4	(2,1,1)
38.22	2.3551	2.6	(0,1,3)
38.51	2.3378	1.9	(1,2,2)
39.41	2.2865	2.5	(0,3,1)
39.85	2.2624	90.7	(1,0,3)
41.14	2.1941	9.3	(1,3,0)
41.83	2.1597	3.4	(2,2,0)
42.96	2.1053	1.6	(1,3,1)
43.62	2.0748	23.6	(2,2,1)
48.09	1.8922	1.0	(1,3,2)
48.69	1.8700	95.5	(2,2,2)

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Energy Properties

Formation Energy/atom

-1.34413

eV/atom

Energy/atom

-4.40409

eV/atom

Energy above Hull

0.0934

eV/atom

Uncorrected Energy

-4.1293

eV/atom

Volume/atom

14.53

Å³

c/a Ratio

1.3853

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9433

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8430

J/mol·K

Ω Parameter

0.4418

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.763%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1840

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.092

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8587

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.415

Family

Na-rich Multi-Component

Matrix Element

Na · 0.500

Related Tasks

Related computation task IDs (3)

aaabwymw aaadrqpb aaadywnv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754584

Reference Citation

The crystal structure and related material properties of Na5CuO4 were obtained from the Materials Project database (MP-ID: mp-754584, 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_Na5CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39675500
_cell_length_b   7.20461500
_cell_length_c   7.47590100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5CuO4
_chemical_formula_sum   'Na10 Cu2 O8'
_cell_volume   290.67455890
_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  0.75866300  0.76028400  0.80463400  1.0
  Na  Na1  1  0.75866300  0.23971600  0.80463400  1.0
  Na  Na2  1  0.32434000  0.50000000  0.00000000  1.0
  Na  Na3  1  0.75866300  0.23971600  0.19536600  1.0
  Na  Na4  1  0.75866300  0.76028400  0.19536600  1.0
  Na  Na5  1  0.24133700  0.26028400  0.30463400  1.0
  Na  Na6  1  0.24133700  0.73971600  0.30463400  1.0
  Na  Na7  1  0.67566000  0.00000000  0.50000000  1.0
  Na  Na8  1  0.24133700  0.26028400  0.69536600  1.0
  Na  Na9  1  0.24133700  0.73971600  0.69536600  1.0
  Cu  Cu10  1  0.28779100  0.00000000  0.00000000  1.0
  Cu  Cu11  1  0.71220900  0.50000000  0.50000000  1.0
  O  O12  1  0.46866500  0.00000000  0.77284900  1.0
  O  O13  1  0.09889000  0.22862500  0.00000000  1.0
  O  O14  1  0.09889000  0.77137500  0.00000000  1.0
  O  O15  1  0.46866500  0.00000000  0.22715100  1.0
  O  O16  1  0.53133500  0.50000000  0.27284900  1.0
  O  O17  1  0.90111000  0.27137500  0.50000000  1.0
  O  O18  1  0.90111000  0.72862500  0.50000000  1.0
  O  O19  1  0.53133500  0.50000000  0.72715100  1.0

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