material

Na(CoO2)2
ID:

mp-510559
DOI:

10.17188/1263000

Tags: High pressure experimental phase

Material Details

Final Magnetic Moment
3.961 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.482 eV

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

Energy Above Hull / Atom
0.000 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
4.34 g/cm3

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

Decomposes To
Stable
Band Gap
0.581 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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]
AlN (mp-661) <0 0 1> <0 0 1> 0.001 110.1
Te2W (mp-22693) <0 0 1> <0 1 1> 0.011 309.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.013 64.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.014 302.8
Ag (mp-124) <1 1 1> <0 0 1> 0.014 357.9
C (mp-48) <0 0 1> <0 0 1> 0.015 110.1
Cu (mp-30) <1 0 0> <0 0 1> 0.016 275.3
BN (mp-984) <1 0 0> <1 0 0> 0.017 192.8
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.024 267.8
InP (mp-20351) <1 1 1> <0 0 1> 0.027 247.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.029 247.8
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.035 209.7
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.036 257.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.038 64.3
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.041 169.9
Mg (mp-153) <1 0 1> <1 1 1> 0.042 267.8
BN (mp-984) <0 0 1> <0 0 1> 0.042 330.4
ZnO (mp-2133) <1 1 0> <1 0 1> 0.047 209.7
C (mp-66) <1 1 1> <0 0 1> 0.048 357.9
Au (mp-81) <1 1 1> <0 0 1> 0.052 357.9
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.053 254.8
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.056 254.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.057 64.3
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.057 254.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.057 64.3
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.058 220.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.059 357.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.062 110.1
NaCl (mp-22862) <1 1 0> <0 0 1> 0.064 137.7
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.068 69.9
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.068 277.6
C (mp-66) <1 0 0> <1 1 0> 0.070 254.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.070 321.3
BN (mp-984) <1 1 1> <0 1 1> 0.070 309.9
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.073 257.1
Cu (mp-30) <1 1 1> <0 0 1> 0.075 357.9
BN (mp-984) <1 0 1> <1 1 1> 0.078 178.6
C (mp-48) <1 0 1> <1 1 1> 0.079 178.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.080 128.5
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.081 302.8
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.082 185.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.084 330.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.084 321.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.085 192.7
LaF3 (mp-905) <1 1 0> <0 1 1> 0.086 185.9
Al (mp-134) <1 0 0> <1 0 0> 0.088 64.3
Au (mp-81) <1 1 0> <0 0 1> 0.090 247.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.092 357.9
YVO4 (mp-19133) <1 0 0> <0 1 1> 0.094 185.9
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.096 254.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
158 18 72 0 0 0
18 93 24 0 0 0
72 24 203 0 0 0
0 0 0 14 0 0
0 0 0 0 53 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
7.6 -0.8 -2.6 0 0 0
-0.8 11.1 -1.1 0 0 0
-2.6 -1.1 6 0 0 0
0 0 0 73.3 0 0
0 0 0 0 18.8 0
0 0 0 0 0 122.3
Shear Modulus GV
38 GPa
Bulk Modulus KV
76 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
70 GPa
Elastic Anisotropy
4.74
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li6Mg(Ni6O13)2 (mp-762905) 0.4798 0.051 4
Li2Ti2Mn5O12 (mp-762569) 0.5070 0.093 4
Li2TiMn3O8 (mp-762614) 0.4833 0.072 4
Li4FeCo9O20 (mp-763028) 0.5027 0.031 4
Li2Mn3CrO8 (mp-780542) 0.5085 0.074 4
Cr3O4 (mp-772696) 0.5089 0.100 2
Zr3S4 (mp-684711) 0.7368 0.009 2
Fe3O4 (mp-715438) 0.7361 0.062 2
Fe3O4 (mp-715275) 0.7083 0.067 2
Fe3O4 (mp-715614) 0.5678 0.251 2
Zn(FeO2)2 (mvc-15039) 0.3255 0.369 3
Zn(CoO2)2 (mvc-12550) 0.3197 0.228 3
BaCr2O4 (mp-561864) 0.1757 0.000 3
SrCr2O4 (mp-562321) 0.2592 0.000 3
Na(NiO2)2 (mp-764934) 0.2892 0.002 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: O Na_pv Co
Final Energy/Atom
-5.5849 eV
Corrected Energy
-182.6049 eV
-182.6049 eV = -156.3763 eV (uncorrected energy) - 14.9920 eV (MP Advanced Correction) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 55674
  • 55673
  • 155492
  • 155491
Submitted by
User remarks:
  • High pressure experimental phase
  • Sodium cobalt oxide (0.5/1/2)

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)