NaCu3O4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-773466 · Space group: P4_122 (#91)
Basic Information
Formula
NaCu3O4
MP-ID
mp-773466
Elements
3
Sites
32
Density
5.7427
g/cm³
Volume
321.11
ų
Cell a
6.0418
Å
Cell b
6.0418
Å
Cell c
8.7968
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_122
Point Group
422
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.66 | 6.0418 | 12.5 | (1,0,0) |
| 17.81 | 4.9803 | 14.2 | (1,0,1) |
| 23.14 | 3.8430 | 16.1 | (1,1,1) |
| 25.04 | 3.5559 | 5.9 | (1,0,2) |
| 33.16 | 2.7020 | 1.1 | (2,1,0) |
| 33.98 | 2.6380 | 3.5 | (1,0,3) |
| 34.73 | 2.5829 | 2.1 | (2,1,1) |
| 36.07 | 2.4901 | 100.0 | (2,0,2) |
| 39.13 | 2.3023 | 2.4 | (2,1,2) |
| 41.04 | 2.1992 | 45.4 | (0,0,4) |
| 42.31 | 2.1361 | 88.3 | (2,2,0) |
| 43.81 | 2.0665 | 1.2 | (1,0,4) |
| 45.66 | 1.9870 | 1.4 | (2,1,3) |
| 48.78 | 1.8670 | 4.5 | (3,1,1) |
| 54.78 | 1.6757 | 1.3 | (3,2,0) |
| 55.85 | 1.6461 | 2.1 | (3,2,1) |
| 56.57 | 1.6268 | 3.1 | (1,1,5) |
| 58.99 | 1.5659 | 1.2 | (3,2,2) |
| 60.41 | 1.5323 | 49.4 | (2,2,4) |
| 61.38 | 1.5104 | 24.6 | (4,0,0) |
| 64.00 | 1.4549 | 1.4 | (3,2,3) |
| 71.53 | 1.3190 | 16.7 | (2,0,6) |
| 73.12 | 1.2942 | 2.5 | (3,1,5) |
| 73.30 | 1.2914 | 26.9 | (4,2,2) |
Energy Properties
Formation Energy/atom
-1.05220
eV/atom
Energy/atom
-5.23110
eV/atom
Energy above Hull
0.1005
eV/atom
Uncorrected Energy
-4.8876
eV/atom
Volume/atom
10.03
ų
c/a Ratio
1.4560
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3334
μB
Mag. Ordering
AFM
Mag. Sites
8
Magnetization/Volume
0.001040
μB/ų
Elastic Properties
Elastic data not available
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
0.9743
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1005
J/mol·K
Ω Parameter
0.8269
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.356%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9394
smaller = more stable mixing
VEC
6.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.712
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.444
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-773466
Reference Citation
The crystal structure and related material properties of NaCu3O4 were obtained from the Materials Project database (MP-ID: mp-773466, 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_NaCu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04176400
_cell_length_b 6.04176400
_cell_length_c 8.79674800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu3O4
_chemical_formula_sum 'Na4 Cu12 O16'
_cell_volume 321.10692017
_cell_formula_units_Z 4
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 0.24857300 0.50000000 0.75000000 1.0
Na Na1 1 0.50000000 0.24857300 0.00000000 1.0
Na Na2 1 0.50000000 0.75142700 0.50000000 1.0
Na Na3 1 0.75142700 0.50000000 0.25000000 1.0
Cu Cu4 1 0.00000000 0.24577800 0.00000000 1.0
Cu Cu5 1 0.00000000 0.75060300 0.00000000 1.0
Cu Cu6 1 0.00000000 0.24939700 0.50000000 1.0
Cu Cu7 1 0.00000000 0.75422200 0.50000000 1.0
Cu Cu8 1 0.24781300 0.50000000 0.25000000 1.0
Cu Cu9 1 0.24577800 0.00000000 0.75000000 1.0
Cu Cu10 1 0.24939700 0.00000000 0.25000000 1.0
Cu Cu11 1 0.50000000 0.24781300 0.50000000 1.0
Cu Cu12 1 0.50000000 0.75218700 0.00000000 1.0
Cu Cu13 1 0.75060300 0.00000000 0.75000000 1.0
Cu Cu14 1 0.75422200 0.00000000 0.25000000 1.0
Cu Cu15 1 0.75218700 0.50000000 0.75000000 1.0
O O16 1 0.97351800 0.22866500 0.78241900 1.0
O O17 1 0.97351800 0.77133500 0.71758100 1.0
O O18 1 0.22856300 0.52463800 0.02282200 1.0
O O19 1 0.22856300 0.47536200 0.47717800 1.0
O O20 1 0.22866500 0.97351800 0.96758100 1.0
O O21 1 0.22866500 0.02648200 0.53241900 1.0
O O22 1 0.52463800 0.22856300 0.72717800 1.0
O O23 1 0.52463800 0.77143700 0.77282200 1.0
O O24 1 0.47536200 0.22856300 0.27282200 1.0
O O25 1 0.47536200 0.77143700 0.22717800 1.0
O O26 1 0.77133500 0.02648200 0.46758100 1.0
O O27 1 0.77133500 0.97351800 0.03241900 1.0
O O28 1 0.77143700 0.52463800 0.97717800 1.0
O O29 1 0.77143700 0.47536200 0.52282200 1.0
O O30 1 0.02648200 0.22866500 0.21758100 1.0
O O31 1 0.02648200 0.77133500 0.28241900 1.0
