Final Magnetic Moment0.001 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-3.260 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. |
Density3.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.815 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 MauguinI4c2 [120] |
HallI 4 2c |
Point Group42m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 293.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 293.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 293.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 293.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 293.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 195.8 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 293.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 293.7 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 293.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 97.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 293.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 195.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 195.8 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 293.7 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 293.7 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 195.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 190.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 293.7 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 195.8 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 293.7 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 195.8 |
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 |
---|---|---|---|
Ce2Si2O7 (mp-662527) | 0.4596 | 0.000 | 3 |
Nd2Si2O7 (mp-18130) | 0.5351 | 0.006 | 3 |
Eu2Si2O7 (mp-505818) | 0.5137 | 0.071 | 3 |
V2Pb2O7 (mp-25796) | 0.4865 | 0.000 | 3 |
Nd2Si2O7 (mp-556771) | 0.5203 | 0.003 | 3 |
NaEuP2O7 (mp-6272) | 0.4766 | 0.000 | 4 |
BAs5(Pb3O10)2 (mp-622018) | 0.5064 | 0.000 | 4 |
Ba3B(PO4)3 (mp-6578) | 0.5384 | 0.002 | 4 |
KDy(SeO4)2 (mp-555816) | 0.5017 | 0.000 | 4 |
K2CrSO7 (mp-565687) | 0.4273 | 0.000 | 4 |
SrZnP2(HO4)2 (mp-697018) | 0.4843 | 0.851 | 5 |
CaBePO4F (mp-6899) | 0.6119 | 0.006 | 5 |
TlZnSClO4 (mp-23146) | 0.5619 | 0.000 | 5 |
RbZnSClO4 (mp-559540) | 0.4792 | 0.000 | 5 |
CsBaLiP2O7 (mp-1019708) | 0.5932 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv B P O |
Final Energy/Atom-7.2847 eV |
Corrected Energy-494.3149 eV
-494.3149 eV = -466.2233 eV (uncorrected energy) - 28.0916 eV (MP Anion 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)