material

Nb2CoO6

ID:

mp-504552


Tags: Cobalt diniobium hexaoxide Columbite-(Co) Cobalt diniobium oxide

Material Details

Final Magnetic Moment
3.001 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
-2.671 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
5.31 g/cm3

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

Decomposes To
Stable
Band Gap
1.778 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
Pbcn [60]
Hall
-P 2n 2ab
Point Group
mmm
Crystal System
orthorhombic

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.

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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]
PbSe (mp-2201) <1 1 0> <0 1 0> 0.008 219.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.010 229.8
GaSb (mp-1156) <1 1 0> <0 1 0> 0.011 219.2
ZnTe (mp-2176) <1 1 1> <1 0 1> 0.013 266.1
CdSe (mp-2691) <1 1 1> <1 0 1> 0.016 266.1
InAs (mp-20305) <1 1 1> <1 0 1> 0.018 266.1
CdSe (mp-2691) <1 1 0> <0 1 0> 0.019 219.2
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.026 219.2
GaSb (mp-1156) <1 1 1> <1 0 1> 0.030 266.1
Si (mp-149) <1 1 1> <0 0 1> 0.037 208.1
MgO (mp-1265) <1 0 0> <0 1 1> 0.039 236.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.039 208.1
Cu (mp-30) <1 0 0> <0 1 1> 0.041 78.9
SiC (mp-11714) <1 0 0> <0 1 1> 0.042 157.7
SiC (mp-7631) <1 0 0> <0 1 1> 0.046 236.6
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.047 148.7
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.049 157.7
PbSe (mp-2201) <1 1 1> <1 0 1> 0.054 266.1
C (mp-66) <1 1 1> <0 0 1> 0.061 89.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.064 118.9
LiF (mp-1138) <1 1 0> <0 0 1> 0.064 118.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.065 208.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.072 89.2
SiC (mp-8062) <1 1 0> <0 1 0> 0.075 219.2
Ge (mp-32) <1 0 0> <1 0 0> 0.076 167.1
C (mp-66) <1 1 0> <0 1 0> 0.084 73.1
Au (mp-81) <1 0 0> <0 0 1> 0.096 208.1
Ag (mp-124) <1 0 0> <0 0 1> 0.100 208.1
Cu (mp-30) <1 1 0> <0 1 0> 0.105 73.1
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.109 208.1
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.113 236.6
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.116 219.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.118 167.1
Si (mp-149) <1 0 0> <0 1 1> 0.120 236.6
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.120 114.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.132 167.1
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.133 167.1
InAs (mp-20305) <1 1 0> <0 1 0> 0.135 219.2
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.143 89.2
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.154 88.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.155 167.1
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.156 250.7
Cu (mp-30) <1 1 1> <0 0 1> 0.158 89.2
AlN (mp-661) <1 1 0> <0 1 0> 0.176 219.2
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.179 146.1
C (mp-66) <1 0 0> <0 0 1> 0.184 208.1
AlN (mp-661) <1 0 0> <0 1 1> 0.186 78.9
C (mp-48) <1 0 0> <0 0 1> 0.192 208.1
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.198 250.7
BN (mp-984) <1 0 1> <0 0 1> 0.204 327.1
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.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb2FeO6 (mp-619843) 0.1569 0.000 3
Nb2NiO6 (mp-608621) 0.0534 0.000 3
MgNb2O6 (mp-17953) 0.1262 0.000 3
Ta2MnO6 (mp-561542) 0.2433 0.000 3
Nb2ZnO6 (mp-17177) 0.2171 0.000 3
LiFe2OF5 (mp-777210) 0.3036 0.076 4
LiFe(WO4)2 (mp-19682) 0.2739 0.155 4
LiGa(WO4)2 (mp-19695) 0.2291 0.021 4
AlCu(WO4)2 (mvc-647) 0.3299 0.084 4
LiCo2OF5 (mp-849456) 0.3037 0.108 4
ZnF2 (mp-7709) 0.4656 0.006 2
VO2 (mp-1094031) 0.4739 0.018 2
MgH2 (mp-23711) 0.4661 0.001 2
TiO2 (mp-754769) 0.4756 0.053 2
GeO2 (mp-10913) 0.4805 0.041 2
SrLaMnRuO6 (mp-39239) 0.7336 0.094 5
SrLaMnRuO6 (mp-690590) 0.7366 0.094 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: Nb_pv Co O
Final Energy/Atom
-8.3645 eV
Corrected Energy
-324.1608 eV
Uncorrected energy = -301.1208 eV Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV Corrected energy = -324.1608 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 182711
  • 15854
  • 182710
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User remarks:
  • Cobalt diniobium hexaoxide

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)