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Na(Cu3O4)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-758835 · Space group: Fm-3m (#225)

Basic Information

Formula
Na(Cu3O4)2
MP-ID
mp-758835
Elements
3
Sites
15
Density
4.7944
g/cm³
Volume
184.35
ų
Cell a
6.3882
Å
Cell b
6.3882
Å
Cell c
6.3882
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.00 5.2161 10.5 (0,1,0)
17.00 5.2161 10.5 (1,0,0)
17.00 5.2161 10.5 (0,0,1)
17.00 5.2158 10.5 (1,1,1)
19.65 4.5172 48.0 (1,1,0)
19.65 4.5172 48.0 (0,1,1)
19.65 4.5172 48.0 (1,0,1)
27.93 3.1942 10.0 (0,1,-1)
27.93 3.1942 10.0 (1,-1,0)
27.93 3.1942 10.0 (1,0,-1)
27.93 3.1941 10.0 (1,2,1)
27.93 3.1941 10.0 (2,1,1)
27.93 3.1941 10.0 (1,1,2)
34.39 2.6081 100.0 (0,2,0)
34.39 2.6080 100.0 (2,0,0)
34.39 2.6080 100.0 (0,0,2)
34.39 2.6079 100.0 (2,2,2)
39.92 2.2586 36.6 (2,2,0)
39.92 2.2586 36.6 (0,2,2)
39.92 2.2586 36.6 (2,0,2)
43.67 2.0727 2.0 (0,2,-1)
43.67 2.0727 2.0 (1,-2,0)
43.67 2.0727 2.0 (0,1,-2)
43.67 2.0727 2.0 (2,-1,0)
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Energy Properties

Formation Energy/atom
-1.00620
eV/atom
Energy/atom
-5.37424
eV/atom
Energy above Hull
0.0182
eV/atom
Uncorrected Energy
-8.5409
eV/atom
Volume/atom
12.29
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.0373
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.016480
μB/ų

Elastic Properties

KVRH
127.552
GPa
GVRH
79.085
GPa
Young's Modulus E
196.619
GPa
Poisson Ratio ν
0.243
Pugh Ratio K/G
1.613
Vickers Hardness Est.
11.741
GPa
Ductility
Ductile
Anisotropy
4.889
Lame λ
74.829
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.533
Element Family
Metalloid-Nonmetal
Solute Fraction
0.467
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8823
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.3355
J/mol·K
Ω Parameter
1.3481
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.369%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8689
smaller = more stable mixing
VEC
6.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.249
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8031
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.549
Family
O-rich Multi-Component
Matrix Element
O · 0.533

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.8890
Homogeneous Poisson ν
0.2430
Debye Temperature
636.9
K
Sound Velocity
4,505.4
m/s
Homogeneity
0.2430

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-758835
Reference Citation

The crystal structure and related material properties of Na(Cu3O4)2 were obtained from the Materials Project database (MP-ID: mp-758835, 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_Na(Cu3O4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38817450
_cell_length_b   6.38822363
_cell_length_c   6.38815769
_cell_angle_alpha   60.00245300
_cell_angle_beta   60.00235682
_cell_angle_gamma   60.00232249
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na(Cu3O4)2
_chemical_formula_sum   'Na1 Cu6 O8'
_cell_volume   184.34905708
_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  0.00000003  -0.00000005  0.00000002  1.0
  Cu  Cu1  1  0.50000013  0.49999995  -0.00000006  1.0
  Cu  Cu2  1  0.50000021  -0.00000029  -0.00000035  1.0
  Cu  Cu3  1  -0.00000034  0.49999909  0.00000042  1.0
  Cu  Cu4  1  -0.00000013  0.00000019  0.50000009  1.0
  Cu  Cu5  1  0.50000081  0.00000036  0.49999879  1.0
  Cu  Cu6  1  0.00000031  0.49999970  0.49999981  1.0
  O  O7  1  0.85512342  0.85512112  0.43462176  1.0
  O  O8  1  0.14487653  0.14488455  0.14486348  1.0
  O  O9  1  0.56537776  0.14485758  0.14488103  1.0
  O  O10  1  0.85514607  0.43462186  0.85512007  1.0
  O  O11  1  0.43462232  0.85514209  0.85511990  1.0
  O  O12  1  0.14485418  0.56537802  0.14488060  1.0
  O  O13  1  0.85512288  0.85511629  0.85513631  1.0
  O  O14  1  0.14487583  0.14487953  0.56537813  1.0
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