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NaCu3O4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-887324 · Space group: Cmmm (#65)

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
Orthorhombic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
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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
-

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

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
B
Score
0.465
Family
O-rich Multi-Component
Matrix Element
O · 0.500

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
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