Final Magnetic Moment1.005 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.627 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density2.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2B4O7 + NaV(SiO3)2 + Na2SiO3 + Na3VO4 + V2O3 |
Band Gap1.633 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/m [11] |
Hall-P 2yb |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 247.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 236.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 106.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 177.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 212.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 354.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 168.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 212.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 177.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 151.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 212.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 106.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 318.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 354.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 227.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 141.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 333.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 354.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 177.1 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 118.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 70.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 283.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 247.9 |
BN (mp-984) | <1 0 1> | <1 1 0> | 303.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 247.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 318.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 318.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 177.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 354.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 295.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 295.7 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 1 1> | 253.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 253.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 318.8 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 168.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 318.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 227.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 247.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 303.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 283.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 318.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 283.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 106.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 236.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 177.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 35.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 177.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 247.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 283.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 209.3 |
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 |
---|---|---|---|
Ca6Mn3Al2O15 (mvc-12222) | 0.6901 | 0.225 | 4 |
Li4Fe7(PO4)6 (mp-762519) | 0.6940 | 0.272 | 4 |
LiSn10(PO4)7 (mp-765193) | 0.6797 | 0.086 | 4 |
MgAg3P3O13 (mvc-10125) | 0.7139 | 0.098 | 4 |
Li2Mo(PO4)2 (mp-540435) | 0.7119 | 0.069 | 4 |
Na3FeSiBO7 (mp-771581) | 0.3450 | 0.097 | 5 |
Na3CrSiBO7 (mp-771561) | 0.2809 | 0.050 | 5 |
Na3MnSiBO7 (mp-773957) | 0.2951 | 0.020 | 5 |
Na3VBAsO7 (mp-772734) | 0.4025 | 0.050 | 5 |
Na3CoSiBO7 (mp-771760) | 0.3512 | 0.060 | 5 |
Na5LiCo2P2(CO7)2 (mp-761297) | 0.6684 | 0.013 | 6 |
NaLiMnPCO7 (mp-763833) | 0.6514 | 0.000 | 6 |
Na5LiNi2P2(CO7)2 (mp-770324) | 0.6203 | 0.009 | 6 |
Na2LiFePCO7 (mp-773705) | 0.6735 | 0.138 | 6 |
Na5LiNi2P2(CO7)2 (mp-771060) | 0.6831 | 0.011 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Na_pv V_pv Si B O |
Final Energy/Atom-6.7171 eV |
Corrected Energy-375.6804 eV
-375.6804 eV = -349.2883 eV (uncorrected energy) - 19.6641 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)