material

Na2CoO3

ID:

mp-849637


Material Details

Final Magnetic Moment
4.000 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
-1.405 eV

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

Energy Above Hull / Atom
0.120 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
2.59 g/cm3

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

Decomposes To
Na2CoO3
Band Gap
0.315 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiTaO3 (mp-3666) <0 0 1> <0 1 1> 0.002 282.8
LiNbO3 (mp-3731) <0 0 1> <0 1 1> 0.002 282.8
SiC (mp-11714) <1 0 1> <0 1 1> 0.005 226.2
LiF (mp-1138) <1 1 0> <0 1 -1> 0.006 188.7
GaSe (mp-1943) <0 0 1> <0 1 0> 0.007 213.9
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.008 56.6
Cu (mp-30) <1 1 0> <0 0 1> 0.008 129.1
CdTe (mp-406) <1 0 0> <1 1 0> 0.010 220.1
PbS (mp-21276) <1 0 0> <1 0 -1> 0.010 180.7
InSb (mp-20012) <1 0 0> <1 1 0> 0.011 220.1
InSb (mp-20012) <1 1 0> <0 1 0> 0.011 249.5
Te2W (mp-22693) <0 1 1> <1 1 1> 0.012 291.4
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.013 110.1
CdTe (mp-406) <1 1 0> <0 1 0> 0.013 249.5
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.016 226.2
AlN (mp-661) <1 1 1> <0 1 1> 0.017 56.6
GaSe (mp-1943) <1 1 0> <1 -1 0> 0.017 235.1
SiC (mp-8062) <1 0 0> <0 1 0> 0.017 249.5
MgF2 (mp-1249) <1 0 0> <1 -1 0> 0.018 188.1
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.019 169.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.020 161.3
LaAlO3 (mp-2920) <1 0 0> <1 1 -1> 0.020 212.9
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.020 225.9
GdScO3 (mp-5690) <1 0 1> <1 -1 0> 0.020 282.2
LaF3 (mp-905) <1 0 1> <0 1 1> 0.021 282.8
LaAlO3 (mp-2920) <1 0 1> <0 1 -1> 0.021 75.5
BaTiO3 (mp-5986) <1 0 1> <1 -1 1> 0.023 208.4
GaN (mp-804) <1 0 0> <0 1 1> 0.025 169.7
GaSe (mp-1943) <1 1 1> <1 -1 0> 0.026 235.1
SiO2 (mp-6930) <0 0 1> <1 -1 0> 0.027 282.2
LiGaO2 (mp-5854) <1 0 0> <0 1 1> 0.028 282.8
ZrO2 (mp-2858) <1 0 0> <0 1 1> 0.030 56.6
CdWO4 (mp-19387) <1 0 1> <1 -1 1> 0.031 312.6
LiAlO2 (mp-3427) <1 0 1> <0 1 1> 0.031 169.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.032 110.2
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.035 157.0
NaCl (mp-22862) <1 1 1> <0 1 -1> 0.036 113.2
GaN (mp-804) <1 0 1> <0 0 1> 0.037 96.8
Si (mp-149) <1 1 0> <0 1 1> 0.037 169.7
C (mp-48) <1 1 1> <1 -1 0> 0.037 235.1
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.037 110.2
BaTiO3 (mp-5986) <1 1 0> <1 1 -1> 0.038 212.9
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.038 169.7
YAlO3 (mp-3792) <1 1 0> <1 0 -1> 0.038 225.9
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.039 106.9
MgO (mp-1265) <1 1 0> <1 0 -1> 0.040 180.7
C (mp-48) <1 0 1> <0 1 0> 0.041 178.2
TbScO3 (mp-31119) <1 0 1> <1 -1 0> 0.042 282.2
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.043 110.1
ZrO2 (mp-2858) <1 0 1> <0 1 1> 0.044 169.7
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
Na4MnO4 (mp-776794) 0.5842 0.057 3
Zn2Ag2O5 (mvc-3842) 0.5612 0.509 3
Na2CoO3 (mp-778757) 0.5926 0.000 3
Na2GeO3 (mp-5784) 0.6177 0.000 3
Na6Ti2O7 (mp-778364) 0.5909 0.004 3
Li2MnSiO4 (mp-782667) 0.5924 0.045 4
Li4Cr2Si3O10 (mp-762405) 0.6440 0.026 4
Li4Fe2Si3O10 (mp-761394) 0.6448 0.020 4
Li6VO5F (mp-765511) 0.6270 0.070 4
Li4Cu2Si3O10 (mp-757514) 0.6329 0.064 4
Cd7P10 (mp-29576) 0.6746 0.036 2
CuP2 (mp-927) 0.7129 0.000 2
Sr2YGaW2O7 (mvc-359) 0.7493 0.403 5
Sr2AlV2GaO7 (mvc-350) 0.6872 0.223 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
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Na_pv Co O
Final Energy/Atom
-4.8882 eV
Corrected Energy
-66.0559 eV
Uncorrected energy = -58.6579 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV Corrected energy = -66.0559 eV

Detailed input parameters and outputs for all calculations


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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)