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-2.511 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density2.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2VPO6 |
Band Gap3.016 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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 0> | <0 1 0> | 169.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 282.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 133.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 282.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 311.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 112.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 178.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 118.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 169.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 133.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 282.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 112.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 267.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 282.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 287.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 267.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 282.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 282.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 143.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 339.2 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 215.9 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 215.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 267.1 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 118.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 215.9 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 215.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 178.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 282.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 267.1 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 118.0 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 207.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 222.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 311.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 311.6 |
Al (mp-134) | <1 0 0> | <0 1 1> | 215.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 282.7 |
Al (mp-134) | <1 1 1> | <0 1 1> | 143.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 226.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 339.2 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 215.9 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 282.7 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 282.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 222.5 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 235.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 311.6 |
TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 215.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 207.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 311.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 178.0 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 1> | 215.9 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2FeO4 (mp-775050) | 0.5525 | 0.203 | 3 |
CrPO4 (mp-31645) | 0.5523 | 0.119 | 3 |
NaPO3 (mp-558192) | 0.5217 | 0.006 | 3 |
Rb2MgH4 (mp-771160) | 0.5291 | 0.098 | 3 |
Na3WN3 (mp-16839) | 0.5551 | 0.000 | 3 |
Li3Sb2(PO4)3 (mp-759227) | 0.4468 | 0.065 | 4 |
Li2CrPO6 (mp-779944) | 0.3983 | 0.081 | 4 |
LiCrPO4 (mp-772700) | 0.4389 | 0.097 | 4 |
Li2VPO6 (mp-617172) | 0.4574 | 0.014 | 4 |
Li2Sn(SO4)2 (mp-780576) | 0.4454 | 0.044 | 4 |
Na2LiVPO6 (mp-763825) | 0.5053 | 0.094 | 5 |
Li2Mn2Co(PO4)3 (mp-763122) | 0.5789 | 0.662 | 5 |
SrCaSn(PO4)2 (mvc-2825) | 0.5517 | 0.052 | 5 |
SrMgFe(PO4)2 (mvc-3019) | 0.5801 | 0.015 | 5 |
SrCaMn(PO4)2 (mvc-3008) | 0.5689 | 0.009 | 5 |
Li4Mn3CuNi2(PO4)6 (mp-775323) | 0.6953 | 0.080 | 6 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.6339 | 0.095 | 6 |
Na3Zn4P4H4NO16 (mp-772852) | 0.5567 | 0.005 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.6094 | 0.725 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.6866 | 0.081 | 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-6.6031 eV |
Corrected Energy-287.7050 eV
-287.7050 eV = -264.1221 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 6.7280 eV (MP Advanced Correction)
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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)