material

NbVO4

ID:

mp-767016

DOI:

10.17188/1297252

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Material Details

Final Magnetic Moment
2.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.824 eV

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

Energy Above Hull / Atom
0.011 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
4.89 g/cm3

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

Decomposes To
V2O3 + Nb2O5
Band Gap
0.743 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
Cmm2 [35]
Hall
C 2 2
Point Group
mm2
Crystal System
orthorhombic

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]
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.026 298.5
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.030 166.0
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.040 279.0
CdS (mp-672) <1 0 0> <1 0 0> 0.047 85.8
CdS (mp-672) <1 1 0> <1 0 1> 0.049 49.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.049 298.5
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.053 119.4
Cu (mp-30) <1 0 0> <0 1 0> 0.054 249.0
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.054 267.9
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.061 107.3
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.063 179.1
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.073 197.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 1 1> 0.073 197.0
Al (mp-134) <1 1 1> <0 1 1> 0.075 197.0
C (mp-48) <0 0 1> <0 1 1> 0.075 147.7
ZnO (mp-2133) <1 1 0> <0 1 0> 0.078 331.9
Si (mp-149) <1 1 0> <1 1 0> 0.079 298.5
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.082 98.5
Cu (mp-30) <1 1 0> <1 0 1> 0.082 148.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.084 298.5
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.087 197.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.088 298.5
Ni (mp-23) <1 0 0> <1 1 0> 0.088 149.2
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.094 267.9
MgO (mp-1265) <1 0 0> <1 1 0> 0.100 89.5
InAs (mp-20305) <1 1 1> <0 1 1> 0.101 197.0
ZnO (mp-2133) <1 0 0> <0 1 0> 0.102 103.7
LaAlO3 (mp-2920) <1 1 0> <0 1 0> 0.109 124.5
Te2W (mp-22693) <1 0 0> <0 1 0> 0.110 290.5
ZnTe (mp-2176) <1 1 1> <0 1 1> 0.112 197.0
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.124 197.0
Mg (mp-153) <1 0 1> <1 1 0> 0.125 149.2
Ni (mp-23) <1 1 0> <1 0 0> 0.132 193.1
CdTe (mp-406) <1 1 0> <0 1 0> 0.137 62.2
InSb (mp-20012) <1 1 0> <0 1 0> 0.139 62.2
C (mp-66) <1 1 1> <0 1 1> 0.139 197.0
BN (mp-984) <0 0 1> <0 1 0> 0.141 83.0
WS2 (mp-224) <1 0 0> <1 1 0> 0.156 89.5
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.170 228.2
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.176 279.0
PbSe (mp-2201) <1 1 0> <0 1 0> 0.190 166.0
KCl (mp-23193) <1 1 0> <1 0 0> 0.191 171.7
ZnO (mp-2133) <0 0 1> <0 1 1> 0.199 147.7
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.208 193.1
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.213 269.7
LaF3 (mp-905) <1 0 1> <1 0 0> 0.215 279.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.221 223.3
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.224 208.9
GaSb (mp-1156) <1 1 0> <0 1 0> 0.231 166.0
AlN (mp-661) <1 1 0> <0 1 0> 0.246 269.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
404 57 164 0 0 0
57 291 87 0 0 0
164 87 336 0 0 0
0 0 0 71 0 0
0 0 0 0 66 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.2 -1.5 0 0 0
-0.2 3.7 -0.9 0 0 0
-1.5 -0.9 3.9 0 0 0
0 0 0 14 0 0
0 0 0 0 15.3 0
0 0 0 0 0 23.5
Shear Modulus GV
84 GPa
Bulk Modulus KV
183 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
175 GPa
Shear Modulus GVRH
78 GPa
Bulk Modulus KVRH
179 GPa
Elastic Anisotropy
0.97
Poisson's Ratio
0.31

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.00000 -0.00000 0.00128 0.00001 -0.13000 0.00000
0.00000 -0.00000 -0.00000 0.01086 0.00001 -0.00000
-0.13000 0.01086 0.23092 -0.00000 0.00128 0.00001
Piezoelectric Modulus ‖eijmax
0.26522 C/m2
Crystallographic Direction vmax
0.00241
1.00000
0.00009

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.26 -0.00 -0.03
-0.00 6.33 -0.00
-0.03 -0.00 8.08
Dielectric Tensor εij (total)
15.86 -0.00 -0.08
-0.00 21.48 -0.00
-0.08 -0.00 10.94
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.26
Polycrystalline dielectric constant εpoly
(total)
2.26
Refractive Index n
1.50
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlSb(WO4)2 (mvc-665) 0.3300 0.068 4
AlCr(WO4)2 (mvc-684) 0.3010 0.040 4
AlSn(WO4)2 (mvc-732) 0.3267 0.087 4
LiMg10AlH24 (mp-571132) 0.3307 0.008 4
LiV2OF5 (mp-765918) 0.3340 0.044 4
SiO2 (mp-32667) 0.3305 0.244 2
TiO2 (mp-775938) 0.3050 0.039 2
CoO2 (mp-769849) 0.4408 0.049 2
HfO2 (mp-776097) 0.4051 0.028 2
ZrO2 (mp-775980) 0.4080 0.052 2
LiAg2F6 (mp-765566) 0.3336 0.021 3
LiMnF4 (mp-558059) 0.2581 0.000 3
V3(O2F)2 (mp-763026) 0.3170 0.031 3
LiVF4 (mp-767647) 0.3322 0.012 3
LiMnF4 (mp-776670) 0.2308 0.007 3
LaMnZnFeO6 (mvc-8951) 0.6566 0.081 5
LaZnCrFeO6 (mvc-9030) 0.6682 0.141 5
Li4MnCr(WO6)2 (mp-761370) 0.6542 0.068 5
Li7Zr3Nb(TeO6)4 (mp-695434) 0.6474 0.016 5
Li4ZrNb(TeO6)2 (mp-756177) 0.6100 0.058 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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: Nb_pv V_pv O
Final Energy/Atom
-8.5662 eV
Corrected Energy
-55.8886 eV
-55.8886 eV = -51.3974 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction) - 1.6820 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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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)