material

V3NiO8
ID:

mp-755704

Material Details

Final Magnetic Moment
3.010 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
-2.120 eV

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

Energy Above Hull / Atom
0.052 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
3.98 g/cm3

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

Decomposes To
V2NiO6 + VO2
Band Gap
0.789 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
Cm [8]
Hall
C 2y
Point Group
m
Crystal System
monoclinic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
BN (mp-984) <1 0 1> <1 0 -1> 0.006 180.7
Ni (mp-23) <1 0 0> <1 1 1> 0.022 284.2
AlN (mp-661) <0 0 1> <1 0 0> 0.043 219.4
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.045 316.9
TiO2 (mp-2657) <1 0 0> <1 0 -1> 0.048 180.7
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.063 231.2
GaP (mp-2490) <1 1 1> <1 0 0> 0.069 316.9
PbS (mp-21276) <1 0 0> <1 0 1> 0.074 289.0
BN (mp-984) <0 0 1> <1 0 0> 0.076 48.8
WS2 (mp-224) <1 1 0> <1 0 -1> 0.076 316.3
Al (mp-134) <1 1 1> <1 0 0> 0.076 170.6
C (mp-48) <0 0 1> <1 0 0> 0.077 73.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 0> 0.083 195.0
LaF3 (mp-905) <0 0 1> <1 1 0> 0.088 315.7
TiO2 (mp-390) <0 0 1> <1 0 1> 0.089 57.8
C (mp-48) <1 0 0> <1 1 -1> 0.097 175.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.099 170.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.100 170.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.107 316.9
GaN (mp-804) <1 0 0> <1 0 0> 0.108 170.6
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.109 48.8
AlN (mp-661) <1 1 0> <1 0 0> 0.110 219.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.117 219.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.121 73.1
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.127 170.6
Cu (mp-30) <1 1 0> <1 0 0> 0.136 243.8
SiC (mp-8062) <1 1 0> <1 1 1> 0.139 189.5
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.141 289.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.143 195.0
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.150 289.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.163 268.1
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.163 300.3
SiC (mp-7631) <1 0 0> <1 0 1> 0.166 231.2
LiF (mp-1138) <1 1 1> <1 0 0> 0.166 170.6
CdS (mp-672) <1 0 0> <1 0 -1> 0.168 316.3
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.172 243.8
SiO2 (mp-6930) <1 1 1> <1 0 -1> 0.174 316.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.184 170.6
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.185 97.5
Mg (mp-153) <1 0 1> <1 0 -1> 0.188 225.9
GaSe (mp-1943) <1 0 0> <1 0 -1> 0.191 135.6
Mg (mp-153) <1 1 1> <1 0 0> 0.194 268.1
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.195 121.9
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.214 316.9
InAs (mp-20305) <1 1 1> <1 0 0> 0.218 195.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.225 341.3
GaSe (mp-1943) <1 0 1> <1 0 -1> 0.228 135.6
InP (mp-20351) <1 0 0> <1 0 1> 0.232 289.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.234 170.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.235 243.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TaFeO4 (mp-771735) 0.3785 0.000 3
V3CoO8 (mp-776864) 0.1996 0.248 3
MnV3O8 (mp-776217) 0.3786 0.057 3
V3FeO8 (mp-771199) 0.2542 0.043 3
V3CrO8 (mp-849352) 0.2580 0.042 3
Li2VOF4 (mp-780857) 0.7066 0.000 4
Ca2Ti6N2O11 (mp-755206) 0.6971 0.073 4
K2Nb4Fe2O13 (mp-504983) 0.7329 0.189 4
Li2VOF4 (mp-764695) 0.6805 0.009 4
Li2V4O5F8 (mp-764711) 0.5202 0.073 4
V6O13 (mp-714921) 0.3958 0.064 2
NbO2 (mp-754698) 0.4327 0.107 2
V6O13 (mp-18896) 0.3410 0.018 2
V6O13 (mp-19457) 0.4055 0.028 2
V6O13 (mp-870306) 0.3824 0.051 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

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
V: 3.25 eV
Ni: 6.2 eV
Pseudopotentials
VASP PAW: V_pv Ni_pv O
Final Energy/Atom
-7.1019 eV
Corrected Energy
-98.0507 eV
-98.0507 eV = -85.2223 eV (uncorrected energy) - 7.2100 eV (MP Advanced Correction) - 5.6183 eV (MP Anion 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)