Final Magnetic Moment0.032 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-2.170 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.394 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 MauguinP41 [76] |
HallP 4w |
Point Group4 |
Crystal Systemtetragonal |
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] |
---|---|---|---|
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 281.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 281.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 281.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 281.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 281.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 112.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 112.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 169.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 225.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 225.5 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 112.8 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 281.9 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 281.9 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 281.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 281.9 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 281.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 112.8 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 225.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 281.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 281.9 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 281.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 338.3 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 225.5 |
Si (mp-149) | <1 0 0> | <0 0 1> | 281.9 |
Au (mp-81) | <1 0 0> | <0 0 1> | 225.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 225.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 338.3 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 281.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 56.4 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 281.9 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 169.1 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 225.5 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 281.9 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 281.9 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 281.9 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 281.9 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 56.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 281.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 169.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 281.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 169.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 169.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 281.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 169.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 338.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 281.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 281.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 281.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 225.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 225.5 |
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 |
---|---|---|---|
RbH3(SO4)2 (mp-733612) | 0.6028 | 0.000 | 4 |
Ca2B3(HO)13 (mp-699451) | 0.6331 | 0.016 | 4 |
CsHSeO4 (mp-24141) | 0.6190 | 0.000 | 4 |
K2PHO4 (mp-733468) | 0.5425 | 0.000 | 4 |
HSeNO4 (mp-696797) | 0.6312 | 1.026 | 4 |
KPHO3F (mp-758619) | 0.3884 | 0.000 | 5 |
K4PH5S3O16 (mp-677192) | 0.4548 | 0.000 | 5 |
Rb4LiH3(SO4)4 (mp-709066) | 0.3515 | 0.001 | 5 |
K4AsH5S3O16 (mp-557941) | 0.3412 | 0.000 | 5 |
K4PH5Se3O16 (mp-677734) | 0.4969 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Li_sv H S O |
Final Energy/Atom-5.6660 eV |
Corrected Energy-690.1579 eV
-690.1579 eV = -634.5960 eV (uncorrected energy) - 55.5619 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)