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-2.355 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density2.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKPO3 + KP(HO2)2 + NaPO3 |
Band Gap4.541 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 MauguinC2/c [15] |
Hall-C 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 250.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 250.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 250.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 250.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 250.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 250.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 140.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 140.2 |
BN (mp-984) | <0 0 1> | <1 0 1> | 164.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 250.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 250.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 250.6 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 255.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | 164.3 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 250.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 127.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 250.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 250.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | 164.3 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 250.6 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 164.3 |
LaF3 (mp-905) | <1 0 1> | <1 0 -1> | 140.2 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 250.6 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 250.6 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 250.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 250.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 250.6 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 250.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 250.6 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 250.6 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 -1> | 140.2 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 250.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 164.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sb(PO3)4 (mp-765584) | 0.7437 | 0.095 | 3 |
K2PHO4 (mp-733468) | 0.6712 | 0.000 | 4 |
Na2PHO4 (mp-703305) | 0.7316 | 0.000 | 4 |
K2P2H2O7 (mp-721463) | 0.7405 | 0.053 | 4 |
KPHO3F (mp-758619) | 0.7064 | 0.000 | 5 |
KCu2H2(SeO5)2 (mp-642811) | 0.7102 | 0.130 | 5 |
K4AsH5S3O16 (mp-557941) | 0.6916 | 0.000 | 5 |
KErP4(H2O9)2 (mp-707511) | 0.6824 | 0.236 | 5 |
K5NaP3(HO4)3 (mp-707453) | 0.6147 | 0.000 | 5 |
K3Na3TeP6(HO4)6 (mp-707985) | 0.7353 | 0.059 | 6 |
KCu2P2H3(O4F)2 (mp-642804) | 0.7313 | 0.014 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Na_pv P H O |
Final Energy/Atom-6.1510 eV |
Corrected Energy-339.5167 eV
-339.5167 eV = -319.8525 eV (uncorrected energy) - 19.6641 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)