material

Nb2ZnO6

ID:

mp-17177

DOI:

10.17188/1192375


Tags: Zinc diniobium 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
NM
Formation Energy / Atom
-2.765 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
5.37 g/cm3

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

Decomposes To
Stable
Band Gap
3.285 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
Pbcn [60]
Hall
-P 2n 2ab
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Band Structure and Density of States

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

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]
GaSb (mp-1156) <1 1 1> <0 0 1> 0.005 268.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.007 268.0
PbSe (mp-2201) <1 1 0> <0 1 0> 0.008 220.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.009 268.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.010 357.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.023 231.3
GaSb (mp-1156) <1 1 0> <0 1 0> 0.023 220.1
Si (mp-149) <1 1 1> <0 0 1> 0.030 208.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.034 208.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.034 119.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.035 208.5
CdSe (mp-2691) <1 1 0> <0 1 0> 0.041 220.1
Cu (mp-30) <1 1 0> <0 1 0> 0.047 73.4
Au (mp-81) <1 0 0> <0 0 1> 0.052 208.5
C (mp-66) <1 1 1> <0 0 1> 0.059 89.3
Ag (mp-124) <1 0 0> <0 0 1> 0.066 208.5
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.067 148.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.073 89.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.073 208.5
SiC (mp-11714) <1 0 0> <0 1 1> 0.073 158.4
SiC (mp-7631) <1 0 0> <0 1 1> 0.076 237.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.086 268.0
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.088 220.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.090 178.7
GaSe (mp-1943) <1 0 0> <0 0 1> 0.092 268.0
Mg (mp-153) <1 0 1> <1 0 0> 0.097 168.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.100 119.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.101 268.0
Cu (mp-30) <1 0 0> <0 1 1> 0.108 79.2
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.113 237.5
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.113 220.1
Cu (mp-30) <1 1 1> <0 0 1> 0.116 89.3
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.118 168.6
Si (mp-149) <1 0 0> <0 1 1> 0.118 237.5
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.121 158.4
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.122 168.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.126 89.3
SiC (mp-8062) <1 1 0> <0 1 0> 0.129 220.1
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.141 253.0
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.142 220.1
C (mp-66) <1 1 0> <0 1 0> 0.143 73.4
AlN (mp-661) <1 0 0> <0 1 1> 0.147 79.2
C (mp-48) <1 0 0> <0 0 1> 0.148 208.5
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.160 253.0
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.162 168.6
Ge (mp-32) <1 0 0> <1 0 0> 0.162 168.6
AlN (mp-661) <1 1 0> <0 1 0> 0.164 220.1
Te2W (mp-22693) <1 1 0> <0 1 0> 0.165 220.1
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.165 89.3
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.186 220.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
186 102 94 0 0 0
102 214 120 0 0 0
94 120 251 0 0 0
0 0 0 70 0 0
0 0 0 0 62 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
7.7 -2.8 -1.5 0 0 0
-2.8 7.4 -2.5 0 0 0
-1.5 -2.5 5.8 0 0 0
0 0 0 14.4 0 0
0 0 0 0 16.1 0
0 0 0 0 0 21
Shear Modulus GV
58 GPa
Bulk Modulus KV
142 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
139 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnNb2O6 (mp-640524) 0.1388 0.000 3
Nb2FeO6 (mp-619843) 0.1452 0.000 3
MgNb2O6 (mp-17953) 0.1098 0.000 3
Ta2MnO6 (mp-561542) 0.1772 0.000 3
Nb2CoO6 (mp-540682) 0.2171 0.000 3
LiMn2OF5 (mp-767727) 0.3429 0.092 4
LiV3O5F3 (mp-764776) 0.3023 0.042 4
LiFe(WO4)2 (mp-19682) 0.3639 0.155 4
LiGa(WO4)2 (mp-19695) 0.2830 0.021 4
LiIn(MoO4)2 (mp-25088) 0.2704 0.025 4
VO2 (mp-1094031) 0.4841 0.018 2
MgH2 (mp-23711) 0.4753 0.001 2
TaO2 (mp-510) 0.4987 0.055 2
ReN2 (mp-1019080) 0.5129 0.074 2
TiO2 (mp-1439) 0.4233 0.032 2
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: Nb_pv Zn O
Final Energy/Atom
-7.9901 eV
Corrected Energy
-304.1328 eV
Uncorrected energy = -287.6448 eV Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV Corrected energy = -304.1328 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 36290
Submitted by
User remarks:
  • Zinc diniobium oxide

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)