Na3CuO2

Elasticity Data ELA

MP-ID: mp-779545 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Na3CuO2

MP-ID

mp-779545

Elements

Sites

Density

3.0367

g/cm³

Volume

179.92

Å³

Cell a

6.0118

Cell b

6.0118

Cell c

6.0118

α Angle

68.07

β Angle

68.07

γ Angle

68.07

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
19.96	4.4473	65.4	(1,1,0)
26.49	3.3647	100.0	(1,0,-1)
30.16	2.9629	38.9	(2,1,1)
33.01	2.7132	50.5	(2,1,0)
33.39	2.6833	75.2	(2,0,0)
41.52	2.1751	20.3	(2,0,-1)
43.12	2.0979	68.1	(2,1,-1)
46.76	1.9426	59.7	(2,-1,-1)
48.00	1.8953	67.1	(3,2,1)
49.11	1.8551	2.0	(3,1,0)
53.26	1.7198	9.2	(3,2,0)
54.55	1.6824	11.3	(2,0,-2)
55.71	1.6500	27.0	(3,3,2)
58.67	1.5735	5.5	(3,0,-1)
62.67	1.4824	5.0	(3,3,0)
62.72	1.4814	6.7	(4,2,2)
63.41	1.4668	5.0	(4,2,1)
63.60	1.4630	11.8	(3,2,-1)
67.25	1.3922	5.2	(4,3,2)
69.26	1.3566	18.8	(4,2,0)
69.30	1.3558	6.8	(4,3,1)
69.30	1.3558	3.4	(3,1,4)
70.14	1.3416	11.7	(4,0,0)
70.80	1.3308	4.1	(3,0,-2)

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Energy Properties

Formation Energy/atom

-1.31052

eV/atom

Energy/atom

-4.31390

eV/atom

Energy above Hull

0.0404

eV/atom

Uncorrected Energy

-4.0849

eV/atom

Volume/atom

14.99

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

1.722

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

43.258

GPa

G_VRH

16.370

GPa

Young's Modulus E

43.609

GPa

Poisson Ratio ν

0.332

Pugh Ratio K/G

2.643

Vickers Hardness Est.

0.292

GPa

Ductility

Brittle

Anisotropy

3.384

Lame λ

32.345

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 A^U

3.3840

Homogeneous Poisson ν

0.3320

Debye Temperature

337.8

Sound Velocity

2,604.1

m/s

Homogeneity

0.3320

Related Tasks

Related computation task IDs (5)

aaabxddr aaadvdvu aaadxtoj aaaemwpy aaafayfl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779545

Reference Citation

The crystal structure and related material properties of Na3CuO2 were obtained from the Materials Project database (MP-ID: mp-779545, 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_Na3CuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01174696
_cell_length_b   6.01174696
_cell_length_c   6.01174688
_cell_angle_alpha   68.06923796
_cell_angle_beta   68.06923796
_cell_angle_gamma   68.06923770
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3CuO2
_chemical_formula_sum   'Na6 Cu2 O4'
_cell_volume   179.91852223
_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  0.99087900  0.25000000  0.50912100  1.0
  Na  Na1  1  0.49087900  0.00912100  0.75000000  1.0
  Na  Na2  1  0.75000000  0.49087900  0.00912100  1.0
  Na  Na3  1  0.25000000  0.50912100  0.99087900  1.0
  Na  Na4  1  0.50912100  0.99087900  0.25000000  1.0
  Na  Na5  1  0.00912100  0.75000000  0.49087900  1.0
  Cu  Cu6  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu7  1  0.50000000  0.50000000  0.50000000  1.0
  O  O8  1  0.36867900  0.36867900  0.36867900  1.0
  O  O9  1  0.86867900  0.86867900  0.86867900  1.0
  O  O10  1  0.63132100  0.63132100  0.63132100  1.0
  O  O11  1  0.13132100  0.13132100  0.13132100  1.0

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