material

NbO2

ID:

mp-2533

DOI:

10.17188/1200589


Tags: Niobium(IV) oxide - HT

Material Details

Final Magnetic Moment
0.400 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
-2.880 eV

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

Energy Above Hull / Atom
0.032 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
5.63 g/cm3

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

Decomposes To
NbO2
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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

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]
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.003 116.1
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.008 232.2
GaN (mp-804) <0 0 1> <1 0 1> 0.014 116.1
AlN (mp-661) <1 0 0> <0 0 1> 0.016 125.1
MgAl2O4 (mp-3536) <1 1 1> <1 0 1> 0.023 116.1
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.029 125.1
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.030 161.9
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.035 87.1
PbSe (mp-2201) <1 1 0> <1 0 0> 0.044 220.8
Ni (mp-23) <1 1 0> <1 0 1> 0.051 87.1
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.057 229.0
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.066 232.2
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.077 87.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.080 125.1
GaSb (mp-1156) <1 1 0> <1 0 0> 0.082 220.8
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.085 124.9
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.085 124.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.089 200.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.099 175.1
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.106 232.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.115 88.3
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.115 132.5
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.115 279.7
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.116 44.2
InAs (mp-20305) <1 1 1> <1 0 0> 0.117 132.5
C (mp-66) <1 1 1> <1 0 0> 0.118 44.2
CdSe (mp-2691) <1 1 0> <1 0 0> 0.121 220.8
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.123 220.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.126 200.1
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.133 130.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.134 220.8
BN (mp-984) <1 1 1> <1 0 0> 0.135 235.6
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.148 232.2
Te2W (mp-22693) <0 1 1> <1 1 1> 0.162 292.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.163 125.1
AlN (mp-661) <0 0 1> <1 1 0> 0.164 145.7
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.164 250.3
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.172 145.1
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.174 58.9
Al (mp-134) <1 1 0> <1 0 1> 0.176 116.1
WS2 (mp-224) <0 0 1> <1 0 1> 0.177 116.1
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.178 116.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.180 125.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.183 220.8
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.185 229.0
CdSe (mp-2691) <1 1 1> <1 0 0> 0.190 132.5
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.196 338.6
Te2W (mp-22693) <1 0 0> <1 1 0> 0.198 291.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.200 200.1
Ge (mp-32) <1 1 1> <1 1 0> 0.204 291.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
351 168 168 0 0 0
168 317 230 0 0 0
168 230 317 0 0 0
0 0 0 231 0 0
0 0 0 0 89 0
0 0 0 0 0 89
Compliance Tensor Sij (10-12Pa-1)
4 -1.2 -1.2 0 0 0
-1.2 7 -4.4 0 0 0
-1.2 -4.4 7 0 0 0
0 0 0 4.3 0 0
0 0 0 0 11.3 0
0 0 0 0 0 11.3
Shear Modulus GV
110 GPa
Bulk Modulus KV
235 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
235 GPa
Shear Modulus GVRH
96 GPa
Bulk Modulus KVRH
235 GPa
Elastic Anisotropy
1.60
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: O Nb_pv
Final Energy/Atom
-9.0742 eV
Corrected Energy
-57.2546 eV
-57.2546 eV = -54.4454 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56018
  • 75198

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)