material

NaVO2

ID:

mp-753393


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
AFM
Formation Energy / Atom
-2.285 eV

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

Energy Above Hull / Atom
0.067 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
3.92 g/cm3

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

Decomposes To
NaVO2
Band Gap
1.350 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
P3m1 [164]
Hall
-P 3 2"
Point Group
2/m
Crystal System
trigonal

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 1 0> <0 0 1> -1.221 168.0
SiC (mp-7631) <1 1 1> <0 0 1> -0.775 248.0
C (mp-48) <1 1 0> <0 0 1> -0.629 168.0
Te2Mo (mp-602) <1 1 0> <0 0 1> -0.571 96.0
TiO2 (mp-390) <0 0 1> <0 0 1> -0.558 72.0
LiAlO2 (mp-3427) <1 1 1> <0 0 1> -0.509 216.0
GaTe (mp-542812) <1 1 0> <0 0 1> -0.401 192.0
Ge (mp-32) <1 0 0> <0 0 1> -0.371 168.0
AlN (mp-661) <1 1 0> <0 0 1> -0.357 80.0
Cu (mp-30) <1 0 0> <0 0 1> -0.348 40.0
YVO4 (mp-19133) <0 0 1> <0 0 1> -0.318 160.0
BN (mp-984) <1 1 1> <0 0 1> -0.314 240.0
TiO2 (mp-2657) <1 1 1> <0 0 1> -0.300 144.0
GaAs (mp-2534) <1 0 0> <0 0 1> -0.298 168.0
ZnSe (mp-1190) <1 0 0> <0 0 1> -0.241 168.0
CdWO4 (mp-19387) <1 1 0> <1 0 1> -0.188 245.2
KCl (mp-23193) <1 1 0> <0 0 1> -0.153 288.0
CdWO4 (mp-19387) <0 0 1> <1 0 1> -0.126 150.9
LiNbO3 (mp-3731) <1 0 1> <0 0 1> -0.121 232.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> -0.107 192.0
YAlO3 (mp-3792) <0 1 1> <0 0 1> -0.096 48.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> -0.096 192.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> -0.037 192.0
LiAlO2 (mp-3427) <1 1 0> <1 1 1> -0.036 92.0
SiO2 (mp-6930) <1 1 1> <0 0 1> -0.036 256.0
Te2W (mp-22693) <1 0 0> <0 0 1> -0.029 296.0
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.000 214.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.002 56.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.005 200.0
GaN (mp-804) <1 0 0> <1 1 0> 0.005 118.3
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.006 144.0
BaF2 (mp-1029) <1 0 0> <1 1 1> 0.007 275.9
C (mp-48) <1 1 1> <0 0 1> 0.008 168.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.008 152.0
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.011 92.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.011 128.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.014 200.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.015 152.0
MoS2 (mp-1434) <1 0 1> <1 1 1> 0.016 275.9
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.023 128.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.024 200.0
PbS (mp-21276) <1 1 1> <0 0 1> 0.027 248.0
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.029 147.9
WS2 (mp-224) <1 0 0> <1 1 1> 0.030 92.0
WSe2 (mp-1821) <1 0 1> <1 1 1> 0.032 153.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.032 200.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.033 200.0
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.033 301.8
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.034 290.4
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.037 207.5
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
TlCdS2 (mp-7708) 0.3563 0.168 3
NaTiS2 (mp-752947) 0.3261 0.007 3
NaCrS2 (mp-637292) 0.1230 0.005 3
NaVS2 (mp-999454) 0.2042 0.092 3
CaTiS2 (mvc-16021) 0.3485 0.269 3
Li8Cr(FeO4)3 (mp-767681) 0.5747 1.300 4
Li8TiMn3O12 (mp-767679) 0.5726 0.088 4
Li8Mn(FeO4)3 (mp-766973) 0.5760 0.073 4
Li8MnCr3O12 (mp-766919) 0.5957 0.113 4
Li8Mn3CrO12 (mp-765119) 0.5781 0.107 4
FeO (mp-849689) 0.4911 0.104 2
MoN (mp-2811) 0.5002 0.000 2
AlCl3 (mp-25470) 0.5255 0.909 2
ZrN (mp-1014160) 0.5356 0.048 2
FeO (mp-756436) 0.4967 0.146 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.6380 0.139 5
Na (mp-999501) 0.6358 0.114 1
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
Pseudopotentials
VASP PAW: Na_pv V_pv O
Final Energy/Atom
-6.5860 eV
Corrected Energy
-58.8609 eV
-58.8609 eV = -52.6877 eV (uncorrected energy) - 3.3640 eV (MP Advanced Correction) - 2.8092 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)