material

NaCuO2

ID:

mp-4541

DOI:

10.17188/1208243


Tags: Sodium copper(III) oxide Sodium dioxocuprate(III)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.355 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.007 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.07 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
NaCuO2
Band Gap
0.491 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiAlO2 (mp-3427) <1 1 0> <1 0 -1> 0.001 140.6
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.007 220.0
AlN (mp-661) <1 0 1> <1 0 1> 0.017 214.8
SiC (mp-7631) <1 1 1> <0 1 0> 0.017 243.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.017 221.0
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.019 209.0
TePb (mp-19717) <1 1 0> <0 0 1> 0.019 183.3
Si (mp-149) <1 0 0> <0 1 0> 0.019 209.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.021 153.0
MoS2 (mp-1434) <1 0 1> <1 1 -1> 0.021 273.1
WS2 (mp-224) <1 1 1> <1 0 0> 0.023 238.0
Al2O3 (mp-1143) <1 1 0> <0 0 1> 0.023 110.0
TiO2 (mp-390) <1 1 1> <1 1 1> 0.024 324.9
Te2Mo (mp-602) <1 0 1> <1 0 1> 0.024 276.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.027 155.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.030 272.0
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.032 85.0
YVO4 (mp-19133) <1 1 0> <1 0 -1> 0.039 193.3
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.041 187.0
KP(HO2)2 (mp-23959) <1 1 1> <1 0 -1> 0.043 158.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.044 187.0
WS2 (mp-224) <0 0 1> <1 0 1> 0.044 61.4
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.044 61.4
GaN (mp-804) <1 1 1> <1 0 0> 0.045 153.0
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.047 128.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.050 153.0
Te2W (mp-22693) <0 1 1> <1 1 1> 0.050 232.1
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.050 153.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.054 146.6
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.055 221.0
Mg (mp-153) <0 0 1> <1 0 1> 0.056 61.4
LiF (mp-1138) <1 1 1> <1 0 -1> 0.056 228.4
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.059 187.0
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.061 214.8
TiO2 (mp-390) <1 0 1> <1 0 -1> 0.064 158.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.065 153.0
BN (mp-984) <1 1 1> <0 0 1> 0.065 201.6
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.065 201.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.067 153.0
CdS (mp-672) <0 0 1> <1 0 -1> 0.067 123.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.067 153.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.068 155.0
Te2W (mp-22693) <0 0 1> <1 0 -1> 0.069 87.8
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.073 255.0
Al2O3 (mp-1143) <0 0 1> <1 0 -1> 0.074 140.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.078 136.0
C (mp-48) <1 1 0> <0 1 1> 0.078 236.1
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.079 68.0
Mg (mp-153) <1 1 0> <0 0 1> 0.081 146.6
GaP (mp-2490) <1 0 0> <0 1 0> 0.082 209.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
58 22 39 0 -1 0
22 273 44 0 8 0
39 44 131 0 15 0
0 0 0 44 0 3
-1 8 15 0 25 0
0 0 0 3 0 11
Compliance Tensor Sij (10-12Pa-1)
22.2 -0.8 -7 0 5.3 0
-0.8 3.9 -1 0 -0.7 0
-7 -1 10.8 0 -6.5 0
0 0 0 23.1 0 -5.6
5.3 -0.7 -6.5 0 44.2 0
0 0 0 -5.6 0 95.8
Shear Modulus GV
40 GPa
Bulk Modulus KV
75 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
4.35
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
9.22 -0.03 1.16
-0.03 3.05 0.12
1.16 0.12 5.10
Dielectric Tensor εij (total)
14.44 -0.07 1.82
-0.07 5.01 0.29
1.82 0.29 7.99
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.79
Polycrystalline dielectric constant εpoly
(total)
9.15
Refractive Index n
2.41
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
500
U Values
--
Pseudopotentials
VASP PAW: O Na_pv Cu_pv
Final Energy/Atom
-4.8243 eV
Corrected Energy
-20.7018 eV
-20.7018 eV = -19.2972 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 203080
  • 80561
  • 15098

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)