material

Na3CoO3

ID:

mp-31126


Tags: Hexasodium dicobaltate(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
FM
Formation Energy / Atom
-1.454 eV

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

Energy Above Hull / Atom
0.146 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
2.95 g/cm3

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

Decomposes To
Na3CoO3
Band Gap
0.857 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

Electronic Structure

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]
GaSe (mp-1943) <0 0 1> <1 1 -1> 0.015 264.1
ZnO (mp-2133) <1 0 1> <1 1 -1> 0.017 158.4
BaTiO3 (mp-5986) <1 0 0> <0 1 -1> 0.019 152.5
TbScO3 (mp-31119) <0 1 0> <1 1 -1> 0.021 264.1
GdScO3 (mp-5690) <0 1 0> <1 1 -1> 0.022 264.1
WS2 (mp-224) <1 0 1> <0 1 0> 0.024 185.3
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.028 185.3
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.028 185.3
MgF2 (mp-1249) <0 0 1> <1 -1 1> 0.028 199.1
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.029 333.5
GaP (mp-2490) <1 0 0> <1 -1 -1> 0.030 270.1
GdScO3 (mp-5690) <1 1 0> <1 -1 0> 0.031 193.6
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.031 185.3
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.032 185.3
Ga2O3 (mp-886) <1 1 0> <1 -1 0> 0.033 145.2
Mg (mp-153) <1 0 1> <0 0 1> 0.035 205.9
NaCl (mp-22862) <1 0 0> <1 -1 0> 0.036 96.8
PbS (mp-21276) <1 1 0> <1 -1 -1> 0.038 202.6
Te2W (mp-22693) <0 1 1> <1 0 1> 0.039 294.7
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.039 222.3
CdS (mp-672) <1 0 1> <1 1 0> 0.041 262.9
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.042 185.3
Mg (mp-153) <1 1 1> <1 0 -1> 0.042 239.9
DyScO3 (mp-31120) <0 1 0> <1 1 -1> 0.043 264.1
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.045 71.4
KCl (mp-23193) <1 1 0> <1 0 0> 0.045 171.8
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.046 259.4
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.046 111.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.047 309.2
InAs (mp-20305) <1 0 0> <1 1 -1> 0.048 264.1
Te2W (mp-22693) <0 0 1> <0 1 0> 0.050 111.2
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.050 333.5
CdS (mp-672) <1 0 0> <1 -1 1> 0.050 199.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.050 309.2
CaF2 (mp-2741) <1 0 0> <1 -1 -1> 0.052 270.1
WSe2 (mp-1821) <1 1 0> <0 1 0> 0.053 259.4
ZnTe (mp-2176) <1 0 0> <1 1 -1> 0.055 264.1
Te2W (mp-22693) <1 0 0> <0 1 0> 0.055 296.4
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.056 206.1
SiC (mp-11714) <1 1 0> <1 0 0> 0.056 274.9
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.056 111.2
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.058 259.4
MgO (mp-1265) <1 1 0> <1 -1 -1> 0.061 202.6
InP (mp-20351) <1 0 0> <1 0 1> 0.062 245.6
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.062 157.7
C (mp-66) <1 0 0> <1 -1 0> 0.062 193.6
GaN (mp-804) <1 0 1> <0 0 1> 0.070 171.5
CdS (mp-672) <1 1 1> <0 1 0> 0.071 259.4
MgO (mp-1265) <1 0 0> <1 0 1> 0.072 196.5
SrTiO3 (mp-4651) <1 0 0> <1 1 -1> 0.074 264.1
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.

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.18 -0.27 0.25
-0.27 3.56 0.14
0.25 0.14 3.63
Dielectric Tensor εij (total)
7.55 -0.60 1.33
-0.60 9.26 1.93
1.33 1.93 8.63
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.46
Polycrystalline dielectric constant εpoly
(total)
8.48
Refractive Index n
1.86
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na3NiO3 (mp-781774) 0.1934 0.141 3
Na3MnO3 (mp-764563) 0.2684 0.058 3
Na3VO3 (mp-778022) 0.2648 0.064 3
Na3CoO3 (mp-561742) 0.0293 0.146 3
Na3MnO3 (mp-775611) 0.3487 0.255 3
LiV2CoO6 (mp-761801) 0.6180 0.173 4
Sr3MgGeN4 (mp-567398) 0.5989 0.000 4
CsK4TlO4 (mp-562074) 0.6209 0.000 4
Na4Mo(NO)2 (mp-18772) 0.6281 0.062 4
Na4W(NO)2 (mp-19125) 0.6199 0.157 4
Sr4N3 (mp-685023) 0.6202 0.191 2
Cu2O3 (mp-755928) 0.7373 0.392 2
In4Te3 (mp-617281) 0.6770 0.000 2
In4Se3 (mp-19932) 0.6809 0.027 2
Tl4S3 (mp-2753) 0.5748 0.009 2
Ba2Mg2Tl2Ni3O10 (mvc-3048) 0.6029 0.168 5
Ba2Tl2Zn2Ni3O10 (mvc-3068) 0.5640 0.156 5
Sr2AlGaNi2O7 (mvc-377) 0.6009 0.158 5
Sr2AlGaCo2O7 (mvc-3397) 0.6501 0.319 5
Sr2AlGaFe2O7 (mvc-13325) 0.6478 0.120 5
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
700 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Na_pv Co O
Final Energy/Atom
-4.5841 eV
Corrected Energy
-72.1389 eV
-72.1389 eV = -64.1772 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 3.7480 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 99580
Submitted by
User remarks:
  • Hexasodium dicobaltate(III)

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)