Basic Information
Formula
NaCu3O4
MP-ID
mp-887324
Elements
3
Sites
8
Density
4.5074
g/cm³
Volume
102.28
ų
Cell a
6.0811
Å
Cell b
6.0811
Å
Cell c
3.4500
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
126.71
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 16.31 | 5.4353 | 10.8 | (1,-1,0) |
| 18.20 | 4.8752 | 12.5 | (1,0,0) |
| 25.82 | 3.4500 | 100.0 | (0,0,1) |
| 29.60 | 3.0182 | 7.6 | (2,-1,0) |
| 30.69 | 2.9127 | 19.0 | (1,-1,1) |
| 31.78 | 2.8162 | 30.0 | (1,0,1) |
| 32.84 | 2.7272 | 22.6 | (1,1,0) |
| 32.96 | 2.7176 | 21.8 | (2,-2,0) |
| 36.87 | 2.4376 | 1.9 | (2,0,0) |
| 39.68 | 2.2716 | 22.9 | (2,-1,1) |
| 42.24 | 2.1395 | 11.9 | (1,1,1) |
| 42.34 | 2.1348 | 11.4 | (2,-2,1) |
| 45.57 | 1.9908 | 10.2 | (2,0,1) |
| 47.22 | 1.9250 | 48.2 | (3,-1,0) |
| 52.50 | 1.7429 | 3.0 | (3,-2,1) |
| 53.09 | 1.7250 | 16.6 | (0,0,2) |
| 54.59 | 1.6811 | 40.9 | (3,-1,1) |
| 56.60 | 1.6262 | 1.1 | (1,0,2) |
| 56.64 | 1.6251 | 1.7 | (3,0,0) |
| 57.45 | 1.6040 | 1.8 | (3,-3,1) |
| 57.96 | 1.5911 | 3.7 | (2,1,1) |
| 61.96 | 1.4976 | 1.8 | (2,-1,2) |
| 62.15 | 1.4936 | 1.9 | (4,-3,0) |
| 63.25 | 1.4701 | 6.4 | (3,0,1) |
Energy Properties
Formation Energy/atom
-1.08503
eV/atom
Energy/atom
-5.26393
eV/atom
Energy above Hull
0.0676
eV/atom
Uncorrected Energy
-4.9204
eV/atom
Volume/atom
12.78
ų
c/a Ratio
0.5673
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
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
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-887324
Reference Citation
The crystal structure and related material properties of NaCu3O4 were obtained from the Materials Project database (MP-ID: mp-887324, 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 6.08109669
_cell_length_b 6.08109669
_cell_length_c 3.44995700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 126.70793433
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu3O4
_chemical_formula_sum 'Na1 Cu3 O4'
_cell_volume 102.27877672
_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 0.00000000 0.00000000 0.50000000 1.0
Cu Cu1 1 0.24300000 0.75700000 0.00000000 1.0
Cu Cu2 1 0.75700000 0.24300000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.39148000 0.13108500 0.00000000 1.0
O O5 1 0.86891500 0.60852000 0.00000000 1.0
O O6 1 0.13108500 0.39148000 0.00000000 1.0
O O7 1 0.60852000 0.86891500 0.00000000 1.0
