material

Nb2CoO6

ID:

mp-540682

DOI:

10.17188/1264668


Tags: High pressure experimental phase Cobalt diniobium hexaoxide Columbite-(Co) Cobalt diniobium oxide

Material Details

Final Magnetic Moment
12.046 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
-2.700 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
2.399 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
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.

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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

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
202 107 94 0 0 0
107 209 113 0 0 0
94 113 253 0 0 0
0 0 0 75 0 0
0 0 0 0 65 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
7.1 -2.9 -1.3 0 0 0
-2.9 7.6 -2.3 0 0 0
-1.3 -2.3 5.5 0 0 0
0 0 0 13.4 0 0
0 0 0 0 15.5 0
0 0 0 0 0 17.7
Shear Modulus GV
62 GPa
Bulk Modulus KV
144 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
142 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
143 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaCr(WO4)2 (mp-18851) 0.2493 0.007 4
LiGa(WO4)2 (mp-19695) 0.2485 0.022 4
LiCo2OF5 (mp-849456) 0.2953 0.073 4
LiV3O5F3 (mp-764776) 0.2922 0.044 4
LiFe2OF5 (mp-777210) 0.2657 0.067 4
MgH2 (mp-23711) 0.5187 0.001 2
VO2 (mp-715553) 0.4948 0.071 2
SiO2 (mp-559741) 0.5233 0.254 2
SbO2 (mp-560098) 0.5118 0.001 2
SbO2 (mp-230) 0.4837 0.000 2
MgNb2O6 (mp-17953) 0.1661 0.000 3
Ta2MnO6 (mp-561542) 0.2215 0.000 3
Ta2MnO6 (mp-763858) 0.2436 0.017 3
Nb2NiO6 (mp-608621) 0.0475 0.000 3
Nb2FeO6 (mp-619843) 0.1637 0.000 3
LaTaZnCrO6 (mvc-9887) 0.7382 0.144 5
SrLaMnRuO6 (mp-39239) 0.6785 0.000 5
NaLa2Ti2MnO9 (mp-690559) 0.7152 0.029 5
CaLa9Ti5Cr5O30 (mp-694926) 0.7087 0.059 5
Ca2La8Ti5Cr5O30 (mp-743953) 0.7398 0.040 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

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: Co Nb_pv O
Final Energy/Atom
-8.3513 eV
Corrected Energy
-324.9977 eV
-324.9977 eV = -300.6468 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 7.4960 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 182711
  • 15854
  • 182710
Submitted by
User remarks:
  • High pressure experimental phase
  • 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)