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Na2CuO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1147569 · Space group: I4/mmm (#139)

Basic Information

Formula
Na2CuO2
MP-ID
mp-1147569
Elements
3
Sites
5
Density
3.2779
g/cm³
Volume
71.70
ų
Cell a
4.0588
Å
Cell b
4.0762
Å
Cell c
5.2046
Å
α Angle
113.13
°
β Angle
113.05
°
γ Angle
89.84
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
20.49 4.3335 91.0 (0,0,1)
24.13 3.6889 93.1 (0,1,-1)
24.13 3.6884 93.2 (0,1,0)
24.21 3.6765 92.6 (1,0,-1)
24.22 3.6748 92.6 (1,0,0)
31.05 2.8801 2.1 (1,1,-1)
31.14 2.8722 2.0 (1,-1,0)
37.49 2.3993 44.5 (1,1,-2)
37.50 2.3981 44.4 (1,1,0)
37.56 2.3944 44.2 (1,-1,-1)
37.57 2.3938 44.2 (1,-1,1)
38.18 2.3572 27.9 (0,1,-2)
38.19 2.3568 27.8 (0,1,1)
38.23 2.3543 27.5 (1,0,-2)
38.25 2.3530 27.4 (1,0,1)
41.68 2.1667 100.0 (0,0,2)
44.45 2.0381 81.5 (0,2,-1)
44.65 2.0294 80.3 (2,0,-1)
49.41 1.8444 6.8 (0,2,-2)
49.42 1.8442 6.8 (0,2,0)
49.59 1.8383 6.7 (2,0,-2)
49.61 1.8374 6.7 (2,0,0)
51.19 1.7845 11.4 (1,2,-2)
51.20 1.7842 11.3 (1,2,-1)
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Energy Properties

Formation Energy/atom
-0.79513
eV/atom
Energy/atom
-4.13084
eV/atom
Energy above Hull
0.5825
eV/atom
Uncorrected Energy
-3.8560
eV/atom
Volume/atom
14.34
ų
c/a Ratio
1.2823

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.1132
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001580
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.3976
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.471%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1283
smaller = more stable mixing
VEC
4.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.748
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.215
Family
Na-rich Multi-Component
Matrix Element
Na · 0.400

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1147569
Reference Citation

The crystal structure and related material properties of Na2CuO2 were obtained from the Materials Project database (MP-ID: mp-1147569, 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_Na2CuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05877894
_cell_length_b   4.07624037
_cell_length_c   5.20458354
_cell_angle_alpha   113.13011385
_cell_angle_beta   113.04754057
_cell_angle_gamma   89.84217780
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CuO2
_chemical_formula_sum   'Na2 Cu1 O2'
_cell_volume   71.69524331
_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  0.24976600  0.74991000  0.49969000  1.0
  Na  Na1  1  0.75023400  0.25009000  0.50031000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  O  O3  1  0.00000000  0.50000000  0.00000000  1.0
  O  O4  1  0.50000000  0.00000000  0.00000000  1.0
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