material

NaCoO2

ID:

mp-867515


Tags: Sodium cobalt(III) oxide (1/1/2)

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
NM
Formation Energy / Atom
-1.626 eV

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

Energy Above Hull / Atom
0.011 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
4.87 g/cm3

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

Decomposes To
NaCoO2
Band Gap
2.165 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 246585 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

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

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]
GaTe (mp-542812) <0 0 1> <0 0 1> -0.879 301.4
ZrO2 (mp-2858) <1 1 -1> <0 0 1> -0.860 183.8
YAlO3 (mp-3792) <1 1 1> <0 0 1> -0.820 316.2
Te2Mo (mp-602) <1 0 1> <0 0 1> -0.779 169.1
CdWO4 (mp-19387) <1 1 0> <0 0 1> -0.723 286.7
GaTe (mp-542812) <1 0 -1> <0 0 1> -0.639 301.4
YAlO3 (mp-3792) <0 0 1> <0 0 1> -0.615 198.5
Ni (mp-23) <1 0 0> <0 0 1> -0.587 36.8
LaF3 (mp-905) <1 0 0> <0 0 1> -0.584 264.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> -0.560 198.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> -0.529 154.4
CsI (mp-614603) <1 0 0> <0 0 1> -0.525 308.8
Cu (mp-30) <1 0 0> <0 0 1> -0.508 66.2
YVO4 (mp-19133) <0 0 1> <0 0 1> -0.491 264.7
SrTiO3 (mp-4651) <1 1 0> <0 0 1> -0.408 308.8
MoSe2 (mp-1634) <1 1 0> <0 0 1> -0.396 88.2
CaF2 (mp-2741) <1 0 0> <0 0 1> -0.386 154.4
C (mp-48) <1 0 1> <0 0 1> -0.373 80.9
NdGaO3 (mp-3196) <0 0 1> <0 0 1> -0.360 183.8
TePb (mp-19717) <1 0 0> <0 0 1> -0.348 257.3
MgF2 (mp-1249) <1 1 0> <0 0 1> -0.343 286.7
ZnO (mp-2133) <1 0 0> <0 0 1> -0.341 242.6
NdGaO3 (mp-3196) <1 1 0> <0 0 1> -0.333 308.8
GaP (mp-2490) <1 0 0> <0 0 1> -0.324 154.4
ZnO (mp-2133) <1 0 1> <0 0 1> -0.324 80.9
CdS (mp-672) <1 0 0> <0 0 1> -0.297 257.3
MoSe2 (mp-1634) <1 0 1> <0 0 1> -0.264 316.2
YAlO3 (mp-3792) <1 1 0> <0 0 1> -0.195 286.7
Fe2O3 (mp-24972) <1 0 1> <0 0 1> -0.185 301.4
ZnO (mp-2133) <1 1 0> <0 0 1> -0.180 272.0
TiO2 (mp-2657) <1 1 0> <0 0 1> -0.167 58.8
LiTaO3 (mp-3666) <1 0 0> <0 0 1> -0.162 286.7
CdS (mp-672) <1 1 0> <0 0 1> -0.160 352.9
InP (mp-20351) <1 0 0> <0 0 1> -0.142 176.5
CdWO4 (mp-19387) <1 0 0> <0 0 1> -0.132 316.2
SiO2 (mp-6930) <1 0 0> <0 0 1> -0.131 191.2
BaF2 (mp-1029) <1 0 0> <0 0 1> -0.130 198.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> -0.106 308.8
PbS (mp-21276) <1 0 0> <0 0 1> -0.106 323.5
SiC (mp-8062) <1 1 0> <0 0 1> -0.074 110.3
LaF3 (mp-905) <1 1 0> <0 0 1> -0.064 279.4
Au (mp-81) <1 0 0> <0 0 1> -0.049 88.2
CdTe (mp-406) <1 0 0> <0 0 1> -0.048 257.3
TbScO3 (mp-31119) <0 0 1> <0 0 1> -0.044 220.6
Ge (mp-32) <1 1 0> <0 0 1> -0.042 235.3
LiF (mp-1138) <1 1 0> <0 0 1> -0.038 117.6
LiTaO3 (mp-3666) <1 0 1> <0 0 1> -0.037 301.4
GaAs (mp-2534) <1 1 0> <0 0 1> -0.029 235.3
YVO4 (mp-19133) <1 0 0> <0 0 1> -0.027 183.8
DyScO3 (mp-31120) <0 0 1> <0 0 1> -0.025 213.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb2AsC (mp-9989) 0.0231 0.000 3
V2PC (mp-8044) 0.1545 0.000 3
NaNiO2 (mp-971634) 0.1137 0.027 3
NaFeO2 (mp-971633) 0.0577 0.333 3
V2AsC (mp-10046) 0.1551 0.000 3
Na3Mn2SbO6 (mp-985626) 0.6676 0.361 4
Na3Ni2SbO6 (mp-971678) 0.5708 0.000 4
Na2Li(NiO2)3 (mp-773956) 0.6490 0.031 4
Na3Co2SbO6 (mp-561940) 0.6645 0.015 4
Na3Co2SbO6 (mp-19087) 0.6103 0.000 4
SbTe (mp-7716) 0.5426 0.009 2
Bi8Se7 (mp-680214) 0.5027 0.009 2
Ag2O (mp-7711) 0.4754 0.120 2
BiTe (mp-23224) 0.5408 0.001 2
TlS (mp-998912) 0.5252 0.062 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.5999 0.139 5
Na (mp-999501) 0.6394 0.114 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Na_pv Co O
Final Energy/Atom
-5.3858 eV
Corrected Energy
-49.6436 eV
-49.6436 eV = -43.0865 eV (uncorrected energy) - 3.7480 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 246585
Submitted by
User remarks:
  • Sodium cobalt(III) oxide (1/1/2)

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)