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-2.025 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. |
Density2.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.551 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 140.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 165.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 196.2 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 140.5 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 175.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 105.3 |
Al (mp-134) | <1 0 0> | <1 0 1> | 196.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 165.6 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 175.6 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 140.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 105.3 |
InSb (mp-20012) | <1 0 0> | <0 1 1> | 175.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 105.3 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 105.3 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 140.5 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 105.3 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 196.2 |
MgF2 (mp-1249) | <0 0 1> | <0 1 1> | 175.6 |
MgF2 (mp-1249) | <1 0 0> | <0 1 1> | 175.6 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 105.3 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 105.3 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 196.2 |
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 |
---|---|---|---|
Rb2S2O7 (mp-752728) | 0.4675 | 0.004 | 3 |
Rb2S2O7 (mp-770773) | 0.4945 | 0.000 | 3 |
Te(S2O7)2 (mp-752443) | 0.4481 | 0.000 | 3 |
Sr(PO3)2 (mp-556776) | 0.4903 | 0.003 | 3 |
CaS3O10 (mp-1019581) | 0.3924 | 0.000 | 3 |
K2P4PbO12 (mp-667288) | 0.4756 | 0.000 | 4 |
NaEuP2O7 (mp-6272) | 0.5389 | 0.000 | 4 |
K2P2O5F2 (mp-558480) | 0.4977 | 0.000 | 4 |
K2CrSO7 (mp-565687) | 0.5304 | 0.000 | 4 |
K3B(SO4)3 (mp-1019789) | 0.5353 | 0.000 | 4 |
SeO3 (mp-27519) | 0.6988 | 0.018 | 2 |
SO3 (mp-2414) | 0.6973 | 0.000 | 2 |
KS2N(O2F)2 (mp-652068) | 0.4977 | 0.059 | 5 |
CsS2N(O2F)2 (mp-541750) | 0.6565 | 0.073 | 5 |
GdP4H4NO12 (mp-560412) | 0.5906 | 0.005 | 5 |
RbPrP3HO10 (mp-601292) | 0.6473 | 0.035 | 5 |
CsBaLiP2O7 (mp-1019708) | 0.6208 | 0.000 | 5 |
CsC2S2N(O2F3)2 (mp-573066) | 0.6397 | 0.180 | 6 |
RbC2S2N(OF)4 (mp-559029) | 0.5809 | 0.250 | 6 |
KC2S2N(O2F3)2 (mp-6902) | 0.6485 | 0.184 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv S O |
Final Energy/Atom-5.8300 eV |
Corrected Energy-594.5759 eV
-594.5759 eV = -536.3602 eV (uncorrected energy) - 58.2158 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)