material

Nb2O5

ID:

mp-1595

DOI:

10.17188/1191465


Tags: Niobium oxide (2/5) Diniobium oxide - R

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
Unknown
Formation Energy / Atom
-3.042 eV

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

Energy Above Hull / Atom
0.010 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
4.29 g/cm3

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

Decomposes To
Nb2O5
Band Gap
2.171 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

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
BN (mp-984) <1 0 0> <0 1 0> 0.018 212.7
SiC (mp-11714) <1 1 1> <0 1 1> 0.028 220.4
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.032 213.1
GaP (mp-2490) <1 1 1> <1 0 0> 0.039 157.3
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.054 94.4
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.055 304.2
LiF (mp-1138) <1 1 0> <1 0 0> 0.056 47.2
GaN (mp-804) <1 1 0> <0 1 1> 0.056 146.9
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.058 253.5
BN (mp-984) <1 1 0> <0 0 1> 0.061 101.4
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.063 213.1
LiF (mp-1138) <1 0 0> <1 1 0> 0.063 166.3
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.064 157.3
SiC (mp-8062) <1 1 1> <1 0 0> 0.070 330.3
NaCl (mp-22862) <1 1 1> <1 0 0> 0.070 283.1
CdS (mp-672) <1 1 0> <1 0 0> 0.071 346.0
GaP (mp-2490) <1 0 0> <1 0 1> 0.073 213.1
InP (mp-20351) <1 1 0> <1 0 0> 0.076 298.8
MgO (mp-1265) <1 1 0> <1 0 0> 0.078 283.1
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.080 125.8
Si (mp-149) <1 1 0> <1 0 0> 0.084 125.8
ZnO (mp-2133) <1 0 0> <1 0 0> 0.087 157.3
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.088 267.4
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.093 251.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.094 125.8
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.097 212.7
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.097 202.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.101 125.8
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.104 283.1
Si (mp-149) <1 1 1> <1 0 0> 0.105 157.3
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.112 157.3
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.120 212.7
ZnO (mp-2133) <1 0 1> <0 1 0> 0.130 159.5
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.131 251.6
AlN (mp-661) <0 0 1> <1 0 0> 0.132 125.8
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.133 346.0
GaAs (mp-2534) <1 1 1> <1 0 0> 0.148 283.1
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.161 141.5
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.169 251.6
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.179 47.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.186 157.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.187 251.6
CdS (mp-672) <1 0 0> <1 0 0> 0.188 173.0
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.189 220.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.190 50.7
Cu (mp-30) <1 1 1> <1 0 0> 0.192 251.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.195 298.8
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.207 125.8
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.210 159.5
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.217 277.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
256 147 78 0 -3 0
147 286 57 0 -6 0
78 57 192 0 3 0
0 0 0 46 0 2
-3 -6 3 0 47 0
0 0 0 2 0 24
Compliance Tensor Sij (10-12Pa-1)
6 -2.7 -1.6 0 0.1 0
-2.7 5 -0.4 0 0.5 0
-1.6 -0.4 6 0 -0.5 0
0 0 0 22 0 -2.3
0.1 0.5 -0.5 0 21.5 0
0 0 0 -2.3 0 41.5
Shear Modulus GV
54 GPa
Bulk Modulus KV
144 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
139 GPa
Elastic Anisotropy
1.17
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: O Nb_pv
Final Energy/Atom
-8.9565 eV
Corrected Energy
-66.2067 eV
-66.2067 eV = -62.6953 eV (uncorrected energy) - 3.5114 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 653737
  • 25765

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)