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-2.895 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density2.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa5P3O10 + YPO4 + NaPO3 |
Band Gap4.834 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 MauguinP2/c [13] |
Hall-P 2yc |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 67.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 89.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 209.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 269.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 203.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 203.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 135.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 203.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 135.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 89.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 269.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 89.7 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 119.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 239.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 269.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 104.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 269.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 203.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 269.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 203.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 269.1 |
MoS2 (mp-1434) | <1 1 0> | <1 0 1> | 119.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 89.7 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 67.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 135.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 104.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 271.7 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 203.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 89.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 269.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 203.8 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 119.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 1> | 239.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 89.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 -1> | 104.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 179.4 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 269.1 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 203.8 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 271.7 |
Si (mp-149) | <1 0 0> | <1 0 0> | 89.7 |
Si (mp-149) | <1 1 0> | <1 0 -1> | 209.7 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 203.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 203.8 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 1> | 119.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 269.1 |
TiO2 (mp-390) | <1 1 0> | <1 0 -1> | 104.9 |
MgF2 (mp-1249) | <1 0 1> | <1 0 -1> | 104.9 |
ZnO (mp-2133) | <1 0 0> | <1 0 -1> | 104.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 269.1 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 271.7 |
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 |
---|---|---|---|
Y2Ge2O7 (mp-769346) | 0.7085 | 0.050 | 3 |
Ca4P6O19 (mp-559537) | 0.7220 | 0.000 | 3 |
Li7V2P7O24 (mp-763477) | 0.3725 | 0.081 | 4 |
Li7Sb2P7O24 (mp-762329) | 0.4813 | 0.073 | 4 |
UAg3(AsO4)3 (mp-645095) | 0.5822 | 0.015 | 4 |
CaSnAs2O7 (mvc-7625) | 0.5944 | 0.117 | 4 |
Li7Ti2P7O24 (mp-757327) | 0.3032 | 0.096 | 4 |
Na5Ca2Al(PO4)4 (mp-559777) | 0.6936 | 0.000 | 5 |
K2CeAl(SiO3)4 (mp-1019774) | 0.7019 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Y_sv P O |
Final Energy/Atom-6.9431 eV |
Corrected Energy-589.1573 eV
-589.1573 eV = -555.4474 eV (uncorrected energy) - 33.7099 eV (MP Anion 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)