material

NbO
ID:

mp-2311
DOI:

10.17188/1199242

Tags: High pressure experimental phase Niobium oxide (1/1) Niobium(II) oxide

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
Non-magnetic
Formation Energy / Atom
-2.295 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
7.01 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
KCl (mp-23193) <1 1 0> <1 1 0> 0.001 231.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.001 163.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.002 94.4
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.006 272.4
MgO (mp-1265) <1 1 1> <1 1 1> 0.006 31.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.006 25.7
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.007 125.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.007 18.2
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.007 102.7
Ge (mp-32) <1 1 0> <1 1 0> 0.007 282.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.008 72.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.008 282.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.010 72.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.020 94.4
Mg (mp-153) <1 1 0> <1 1 0> 0.049 231.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.049 205.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.054 145.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.055 282.5
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.057 154.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.069 51.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.075 36.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.077 145.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.097 163.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.101 163.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.101 125.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.103 125.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.106 282.5
C (mp-48) <0 0 1> <1 0 0> 0.115 127.1
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.124 346.0
GaN (mp-804) <1 1 0> <1 1 0> 0.124 231.1
Al (mp-134) <1 1 0> <1 1 0> 0.129 205.5
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.133 346.0
Al (mp-134) <1 0 0> <1 0 0> 0.141 145.3
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.164 272.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.167 217.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.167 163.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.173 77.0
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.181 179.8
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.213 231.1
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.297 345.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.302 51.4
C (mp-48) <1 1 1> <1 0 0> 0.308 199.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.308 72.6
Ni (mp-23) <1 1 0> <1 1 0> 0.315 51.4
Ge (mp-32) <1 0 0> <1 0 0> 0.321 163.4
GaN (mp-804) <0 0 1> <1 1 0> 0.328 179.8
CdS (mp-672) <1 0 0> <1 0 0> 0.331 145.3
C (mp-66) <1 0 0> <1 0 0> 0.336 163.4
TePb (mp-19717) <1 1 1> <1 1 1> 0.345 220.2
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.364 308.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
519 105 105 0 0 0
105 519 105 0 0 0
105 105 519 0 0 0
0 0 0 107 0 0
0 0 0 0 107 0
0 0 0 0 0 107
Compliance Tensor Sij (10-12Pa-1)
2.1 -0.3 -0.3 0 0 0
-0.3 2.1 -0.3 0 0 0
-0.3 -0.3 2.1 0 0 0
0 0 0 9.3 0 0
0 0 0 0 9.3 0
0 0 0 0 0 9.3
Shear Modulus GV
147 GPa
Bulk Modulus KV
243 GPa
Shear Modulus GR
133 GPa
Bulk Modulus KR
243 GPa
Shear Modulus GVRH
140 GPa
Bulk Modulus KVRH
243 GPa
Elastic Anisotropy
0.54
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiO (mp-755300) 0.0000 0.113 2
TcN (mp-1019319) 0.0000 0.000 2
ReN (mp-1019052) 0.0000 0.000 2
OsN (mp-1018849) 0.0000 0.458 2
IrN (mp-1018734) 0.0000 0.729 2
I (mp-601148) 0.2509 0.112 1
Br (mp-1010048) 0.3849 0.168 1
C (mp-1056957) 0.6967 2.683 1
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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: O Nb_pv
Final Energy/Atom
-9.4677 eV
Corrected Energy
-58.9130 eV
-58.9130 eV = -56.8062 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 645133
  • 27574
  • 29121
  • 14338
  • 237585
  • 40318
Submitted by
User remarks:
  • High pressure experimental phase
  • Niobium oxide (1/1)

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)