material

Nb2O5

ID:

mp-776896

DOI:

10.17188/1304538


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
-2.991 eV

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

Energy Above Hull / Atom
0.062 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
3.41 g/cm3

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

Decomposes To
Nb2O5
Band Gap
2.447 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
P212121 [19]
Hall
P 2ac 2ab
Point Group
222
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.010 110.5
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.012 311.0
SiC (mp-8062) <1 1 1> <0 1 1> 0.013 297.5
LiF (mp-1138) <1 1 1> <1 0 0> 0.014 290.4
SiC (mp-7631) <0 0 1> <0 1 0> 0.017 266.6
BN (mp-984) <1 0 1> <0 1 0> 0.017 160.0
NaCl (mp-22862) <1 1 1> <0 1 1> 0.017 223.1
SiC (mp-11714) <0 0 1> <0 1 0> 0.018 266.6
LiF (mp-1138) <1 1 0> <0 1 0> 0.029 213.3
C (mp-66) <1 1 0> <1 0 0> 0.038 290.4
TiO2 (mp-390) <1 1 0> <0 0 1> 0.046 51.8
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.051 207.4
TiO2 (mp-390) <1 0 0> <1 0 1> 0.051 109.8
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.051 223.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.055 96.8
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.058 207.4
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.060 266.6
TiO2 (mp-390) <0 0 1> <1 0 1> 0.075 219.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.086 51.8
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.086 207.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.087 193.6
GaP (mp-2490) <1 1 0> <0 0 1> 0.091 259.2
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.091 259.2
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.094 109.8
CdTe (mp-406) <1 1 0> <0 0 1> 0.098 311.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.101 290.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.102 259.2
InSb (mp-20012) <1 1 0> <0 0 1> 0.103 311.0
SiC (mp-7631) <1 1 0> <0 1 0> 0.108 160.0
SiC (mp-11714) <1 1 0> <0 1 0> 0.111 53.3
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.112 207.4
C (mp-66) <1 1 1> <0 1 0> 0.149 266.6
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.152 109.8
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.153 109.8
Cu (mp-30) <1 1 0> <1 1 0> 0.153 110.5
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.156 266.6
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.157 109.8
TePb (mp-19717) <1 1 0> <0 0 1> 0.165 311.0
Ni (mp-23) <1 0 0> <0 1 0> 0.167 213.3
SiC (mp-11714) <1 1 1> <0 1 1> 0.174 223.1
YAlO3 (mp-3792) <1 0 1> <0 1 1> 0.175 148.7
AlN (mp-661) <1 1 0> <0 1 0> 0.181 53.3
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.182 213.3
SiC (mp-7631) <1 1 1> <0 1 0> 0.186 160.0
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.191 207.4
Al (mp-134) <1 1 0> <0 0 1> 0.192 207.4
Au (mp-81) <1 0 0> <0 1 1> 0.196 297.5
Cu (mp-30) <1 1 1> <0 1 0> 0.201 266.6
AlN (mp-661) <0 0 1> <0 1 0> 0.205 266.6
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.212 207.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
65 53 39 0 0 0
53 64 40 0 0 0
39 40 114 0 0 0
0 0 0 39 0 0
0 0 0 0 34 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
45.9 -35.6 -3.2 0 0 0
-35.6 47.6 -4.5 0 0 0
-3.2 -4.5 11.5 0 0 0
0 0 0 25.7 0 0
0 0 0 0 29.1 0
0 0 0 0 0 24.5
Shear Modulus GV
30 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
55 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
3.41
Poisson's Ratio
0.31

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCr3(SO4)6 (mvc-16353) 0.3226 0.007 4
ZnCr3(SO4)6 (mp-767810) 0.3214 0.007 4
CoPO4F (mp-25473) 0.3070 0.094 4
VPO4F (mp-25616) 0.2836 0.000 4
PWO4F (mp-25651) 0.2974 0.000 4
As2O5 (mp-555434) 0.6150 0.000 2
Cr5O12 (mp-773920) 0.5367 0.000 2
V5O12 (mp-778252) 0.5167 0.012 2
V5O12 (mp-776915) 0.4597 0.044 2
As2O5 (mp-1788) 0.5863 0.000 2
Bi2(SO4)3 (mp-760109) 0.3124 0.000 3
FeP2O7 (mp-540177) 0.3137 0.070 3
SbPO5 (mp-9750) 0.3020 0.000 3
Cr2(SO4)3 (mp-19361) 0.3179 0.000 3
VP2O7 (mp-32466) 0.3152 0.030 3
MgCr3Se3(SO8)3 (mp-773999) 0.3363 0.000 5
MgCr3Se2(SO6)4 (mp-769544) 0.3538 0.005 5
VCrP2(O4F)2 (mp-765139) 0.3048 0.042 5
MnVP2(O4F)2 (mp-777435) 0.3505 0.008 5
VFeP2(O4F)2 (mp-778349) 0.2804 0.032 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

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Nb_pv O
Final Energy/Atom
-8.9047 eV
Corrected Energy
-263.3764 eV
-263.3764 eV = -249.3306 eV (uncorrected energy) - 14.0458 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)