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-1.246 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. |
Density4.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.613 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 MauguinPbca [61] |
Hall-P 2ac 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 106.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 287.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 287.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 116.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 287.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 116.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 191.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 287.0 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 158.1 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 158.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 191.3 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 287.0 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 191.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 233.2 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 143.3 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 233.2 |
C (mp-66) | <1 1 0> | <1 0 0> | 233.2 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 150.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 287.0 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 287.0 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 191.3 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 106.7 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 150.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 191.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 116.6 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 95.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 1> | 150.8 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 95.7 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 191.3 |
WSe2 (mp-1821) | <1 0 0> | <1 0 1> | 150.8 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 116.6 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 287.0 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 287.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 287.0 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 106.7 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 287.0 |
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 |
---|---|---|---|
Na3VO4 (mp-779358) | 0.3854 | 0.047 | 3 |
Sr3MoN4 (mp-31356) | 0.2232 | 0.004 | 3 |
Sr3CrN4 (mp-7214) | 0.3058 | 0.000 | 3 |
Ba3MoN4 (mp-8863) | 0.2925 | 0.000 | 3 |
Ba3WN4 (mp-14743) | 0.2894 | 0.000 | 3 |
LiVPO4 (mp-761328) | 0.5453 | 0.210 | 4 |
Rb2Na2SiO4 (mp-559711) | 0.5031 | 0.000 | 4 |
CsK4TlO4 (mp-562074) | 0.5220 | 0.000 | 4 |
KNa4GaO4 (mp-14428) | 0.5530 | 0.000 | 4 |
CsK4GaO4 (mp-14429) | 0.5051 | 0.000 | 4 |
Tl4S3 (mp-2753) | 0.6769 | 0.009 | 2 |
Sr6Li2Cr2N8O (mp-565485) | 0.6914 | 0.246 | 5 |
Sr2AlGaFe2O7 (mvc-13325) | 0.6058 | 0.120 | 5 |
LiCaMgSiN3 (mp-1020108) | 0.7019 | 0.000 | 5 |
Li2CrPO4F (mp-763733) | 0.7124 | 0.031 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ca_sv W_pv N |
Final Energy/Atom-7.5528 eV |
Corrected Energy-494.9299 eV
Uncorrected energy = -483.3779 eV
Composition-based energy adjustment (-0.361 eV/atom x 32.0 atoms) = -11.5520 eV
Corrected energy = -494.9299 eV
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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)