Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.537 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 eVThe 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. |
Density2.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaPO3 + VPO5 |
Band Gap1.805 eVIn 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. |
Hermann MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 141.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 330.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 209.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 104.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 283.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 171.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 236.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 171.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 115.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 330.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 330.6 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 283.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 171.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 257.5 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 250.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 257.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 283.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 257.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 141.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 330.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 188.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 330.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 209.6 |
BN (mp-984) | <1 1 0> | <0 1 0> | 236.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 144.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 125.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 330.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 257.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 330.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 283.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 144.9 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 -1> | 125.3 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 236.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 125.3 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 283.4 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 141.7 |
C (mp-66) | <1 0 0> | <0 1 0> | 188.9 |
C (mp-66) | <1 1 0> | <0 1 1> | 196.0 |
C (mp-66) | <1 1 1> | <0 1 0> | 330.6 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 330.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 171.7 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 115.0 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 330.6 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 104.8 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 188.9 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 283.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 283.4 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 209.6 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 257.5 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 -1> | 250.6 |
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.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Co3P4O15 (mp-850473) | 0.4802 | 0.170 | 3 |
Mn3(P2O7)2 (mp-706469) | 0.5748 | 0.059 | 3 |
Cr6P7O24 (mp-504359) | 0.5712 | 0.021 | 3 |
Na2Si2O5 (mp-556423) | 0.5441 | 0.000 | 3 |
Hg2P2O7 (mp-28455) | 0.5696 | 0.000 | 3 |
LiCr2P3O13 (mp-705400) | 0.5126 | 0.163 | 4 |
VAg2(PO4)2 (mp-19478) | 0.4118 | 0.071 | 4 |
Na2V(PO4)2 (mp-19482) | 0.4321 | 0.083 | 4 |
LiMn2P5O16 (mp-31992) | 0.5039 | 0.148 | 4 |
NaLiCu(PO3)3 (mp-775900) | 0.5955 | 0.087 | 5 |
Li2V2SiGeO10 (mp-771932) | 0.6438 | 0.046 | 5 |
NaZnFe2(PO4)3 (mp-566178) | 0.6801 | 0.418 | 5 |
LiAg2P3(HO5)2 (mp-695951) | 0.7246 | 0.020 | 5 |
Na2ZrCo(P2O7)2 (mp-562673) | 0.7113 | 0.030 | 5 |
Al4P4H11C3NO18 (mp-709031) | 0.6845 | 0.169 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Na_pv V_pv P O |
Final Energy/Atom-6.9957 eV |
Corrected Energy-364.9929 eV
-364.9929 eV = -335.7916 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 6.7280 eV (MP Advanced Correction)
|
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)