material

NbCoO4
ID:

mp-31518
Tags: Cobalt(III) niobate

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
-2.314 eV

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

Energy Above Hull / Atom
0.022 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
4.88 g/cm3

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

Decomposes To
Co23O32 + Nb2O5 + CoO2
Band Gap
1.586 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 16377 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

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]
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.012 119.6
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.027 97.0
GaSe (mp-1943) <1 0 1> <1 0 -1> 0.032 138.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.035 176.1
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.046 179.4
GaN (mp-804) <1 1 1> <1 0 0> 0.058 276.8
TiO2 (mp-390) <1 0 1> <1 0 1> 0.071 119.6
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.071 226.5
GaN (mp-804) <1 0 1> <1 0 -1> 0.076 230.3
GaN (mp-804) <1 1 0> <1 0 0> 0.077 176.1
SiC (mp-7631) <1 0 1> <1 0 1> 0.078 239.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.085 25.2
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.099 327.1
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.109 176.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.111 75.5
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.118 299.0
SiC (mp-11714) <1 0 1> <1 1 0> 0.124 160.9
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.129 229.3
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.147 176.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.152 176.1
BN (mp-984) <1 0 1> <0 1 1> 0.163 179.5
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.166 327.1
Ga2O3 (mp-886) <1 1 -1> <1 1 0> 0.167 80.5
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.169 276.8
Ni (mp-23) <1 1 1> <1 0 0> 0.170 151.0
MgO (mp-1265) <1 0 0> <1 0 1> 0.176 239.2
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.177 151.0
C (mp-48) <0 0 1> <1 0 0> 0.177 276.8
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.177 201.3
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.185 226.5
CdS (mp-672) <1 0 1> <1 1 0> 0.193 160.9
BN (mp-984) <0 0 1> <1 0 0> 0.214 75.5
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.216 226.5
InSb (mp-20012) <1 0 0> <1 0 0> 0.218 176.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.219 176.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.219 176.1
SiC (mp-7631) <1 0 0> <1 0 1> 0.222 239.2
Te2W (mp-22693) <1 0 0> <1 0 1> 0.228 299.0
MoS2 (mp-1434) <1 0 1> <0 1 1> 0.230 269.3
GaSe (mp-1943) <1 0 0> <1 0 -1> 0.235 138.2
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.238 229.3
Mg (mp-153) <1 1 1> <1 0 0> 0.239 276.8
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.246 188.3
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.249 301.9
Ni (mp-23) <1 1 0> <1 0 0> 0.250 176.1
LiF (mp-1138) <1 1 1> <1 0 0> 0.255 176.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.256 75.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.258 75.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.261 75.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.263 100.6
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
NbGaO4 (mp-7601) 0.2948 0.000 3
TaFeO4 (mp-771735) 0.4694 0.000 3
NbAlO4 (mp-27927) 0.0764 0.000 3
V3CrO8 (mp-849352) 0.4812 0.042 3
TaAlO4 (mp-14333) 0.1848 0.000 3
Li2VOF4 (mp-780857) 0.5016 0.000 4
Li2V4OF12 (mp-766147) 0.7230 0.165 4
Li2VOF4 (mp-764695) 0.6619 0.009 4
Li2V4O5F8 (mp-764711) 0.4530 0.074 4
AlNi(WO4)2 (mvc-613) 0.6872 0.231 4
V6O13 (mp-714921) 0.5322 0.016 2
NbO2 (mp-754698) 0.4777 0.100 2
VO2 (mp-561637) 0.5276 0.020 2
V6O13 (mp-19457) 0.5072 0.055 2
V6O13 (mp-715560) 0.5181 0.055 2
Li3ZrNb(TeO6)2 (mp-754249) 0.7498 0.021 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
-7.7006 eV
Corrected Energy
-101.7732 eV
-101.7732 eV = -92.4069 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 3.7480 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 16377
Submitted by
User remarks:
  • Cobalt(III) niobate

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)