material

NbO2

ID:

mp-755690

DOI:

10.17188/1290159


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
-2.870 eV

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

Energy Above Hull / Atom
0.042 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
5.60 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ge (mp-32) <1 0 0> <0 0 1> 0.001 33.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.002 149.3
Si (mp-149) <1 0 0> <0 0 1> 0.003 149.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.015 33.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.030 265.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.035 16.6
MoSe2 (mp-1634) <1 1 1> <1 1 1> 0.041 270.4
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.046 160.0
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.048 232.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.049 33.2
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.049 66.4
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.049 154.4
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.050 154.4
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.050 154.4
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.062 265.4
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.063 165.9
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.069 215.7
GaAs (mp-2534) <1 1 0> <0 0 1> 0.087 232.2
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.090 232.2
Cu (mp-30) <1 1 1> <1 0 0> 0.104 182.0
GaSe (mp-1943) <1 0 0> <1 1 0> 0.112 205.9
Mg (mp-153) <1 0 0> <1 0 1> 0.120 200.0
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.130 254.8
GaSe (mp-1943) <1 0 1> <1 1 0> 0.131 205.9
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.133 257.4
MgO (mp-1265) <1 1 0> <0 0 1> 0.134 282.0
Al (mp-134) <1 1 0> <0 0 1> 0.140 116.1
Te2W (mp-22693) <1 0 1> <1 0 1> 0.142 200.0
Ge (mp-32) <1 1 1> <1 0 0> 0.153 291.2
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.160 165.9
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.160 160.0
GaN (mp-804) <1 0 0> <1 0 1> 0.163 200.0
C (mp-48) <1 1 1> <1 0 1> 0.167 200.0
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.172 216.3
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.183 182.0
C (mp-48) <1 1 0> <1 0 1> 0.184 200.0
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.184 232.2
LaF3 (mp-905) <1 0 0> <0 0 1> 0.185 215.7
Ge (mp-32) <1 1 0> <0 0 1> 0.191 232.2
LaF3 (mp-905) <1 0 1> <0 0 1> 0.212 282.0
Te2W (mp-22693) <0 0 1> <1 0 1> 0.216 240.0
GaAs (mp-2534) <1 1 1> <1 0 0> 0.226 291.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.228 116.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.248 82.9
GaN (mp-804) <0 0 1> <0 0 1> 0.253 331.8
NaCl (mp-22862) <1 1 0> <0 0 1> 0.267 232.2
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.272 254.8
AlN (mp-661) <1 0 1> <0 0 1> 0.273 199.1
Cu (mp-30) <1 0 0> <0 0 1> 0.274 66.4
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.275 154.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
553 123 44 0 0 0
123 553 44 0 0 0
44 44 247 0 0 0
0 0 0 46 0 0
0 0 0 0 46 0
0 0 0 0 0 67
Compliance Tensor Sij (10-12Pa-1)
1.9 -0.4 -0.3 0 0 0
-0.4 1.9 -0.3 0 0 0
-0.3 -0.3 4.2 0 0 0
0 0 0 21.9 0 0
0 0 0 0 21.9 0
0 0 0 0 0 14.8
Shear Modulus GV
108 GPa
Bulk Modulus KV
197 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
164 GPa
Shear Modulus GVRH
89 GPa
Bulk Modulus KVRH
181 GPa
Elastic Anisotropy
2.81
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Nb_pv O
Final Energy/Atom
-9.0640 eV
Corrected Energy
-57.1934 eV
-57.1934 eV = -54.3843 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)