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Na3CuO2

Elasticity Data ELA

MP-ID: mp-754352 · Space group: Ibam (#72)

Basic Information

Formula
Na3CuO2
MP-ID
mp-754352
Elements
3
Sites
12
Density
3.2175
g/cm³
Volume
169.81
ų
Cell a
6.6419
Å
Cell b
6.6419
Å
Cell c
6.6419
Å
α Angle
132.58
°
β Angle
126.16
°
γ Angle
74.54
°
Space Group
Ibam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.77 5.2857 40.3 (1,1,-1)
18.61 4.7673 72.3 (1,0,-1)
28.00 3.1865 28.3 (2,0,-1)
29.71 3.0073 4.5 (1,-1,1)
30.39 2.9414 10.1 (2,1,-2)
33.56 2.6706 42.5 (1,-1,-1)
33.92 2.6429 39.4 (2,2,-2)
34.31 2.6139 58.6 (0,2,-2)
35.29 2.5435 100.0 (1,-2,1)
37.74 2.3837 10.5 (2,0,-2)
43.01 2.1028 77.6 (0,3,-2)
45.42 1.9969 3.5 (2,-2,0)
45.70 1.9852 2.9 (1,3,-3)
46.18 1.9659 11.6 (3,2,-3)
48.46 1.8785 69.5 (3,1,-3)
48.75 1.8680 40.7 (3,-1,-1)
51.68 1.7688 3.4 (1,-3,2)
51.90 1.7619 2.4 (3,3,-3)
52.09 1.7557 4.7 (2,-1,-2)
55.87 1.6455 17.0 (1,4,-3)
56.66 1.6246 2.3 (3,-1,-2)
57.14 1.6120 2.3 (3,3,-4)
57.88 1.5932 2.1 (4,0,-2)
58.04 1.5891 1.5 (3,0,-3)
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Energy Properties

Formation Energy/atom
-1.32795
eV/atom
Energy/atom
-4.33133
eV/atom
Energy above Hull
0.0230
eV/atom
Uncorrected Energy
-4.1023
eV/atom
Volume/atom
14.15
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.178
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
50.896
GPa
GVRH
26.427
GPa
Young's Modulus E
67.584
GPa
Poisson Ratio ν
0.279
Pugh Ratio K/G
1.926
Vickers Hardness Est.
3.308
GPa
Ductility
Brittle
Anisotropy
0.580
Lame λ
33.278
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5800
Homogeneous Poisson ν
0.2790
Debye Temperature
422.2
K
Sound Velocity
3,192.7
m/s
Homogeneity
0.2790

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754352
Reference Citation

The crystal structure and related material properties of Na3CuO2 were obtained from the Materials Project database (MP-ID: mp-754352, 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_Na3CuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64190762
_cell_length_b   6.64190762
_cell_length_c   6.64190762
_cell_angle_alpha   132.58228805
_cell_angle_beta   126.15541336
_cell_angle_gamma   74.53641285
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3CuO2
_chemical_formula_sum   'Na6 Cu2 O4'
_cell_volume   169.80834232
_cell_formula_units_Z   2
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  0.48713900  0.23713900  0.25000000  1.0
  Na  Na1  1  0.75000000  0.50000000  0.25000000  1.0
  Na  Na2  1  0.25000000  0.50000000  0.75000000  1.0
  Na  Na3  1  0.98713900  0.23713900  0.75000000  1.0
  Na  Na4  1  0.51286100  0.76286100  0.75000000  1.0
  Na  Na5  1  0.01286100  0.76286100  0.25000000  1.0
  Cu  Cu6  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu7  1  0.50000000  0.00000000  0.50000000  1.0
  O  O8  1  0.37573000  0.12627200  0.75054200  1.0
  O  O9  1  0.87573000  0.62518800  0.74945800  1.0
  O  O10  1  0.12427000  0.37481200  0.25054200  1.0
  O  O11  1  0.62427000  0.87372800  0.24945800  1.0
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