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-2.613 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density4.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2SnO4 |
Band Gap2.641 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 MauguinPbam [55] |
Hall-P 2 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 1> | 158.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 194.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 169.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 275.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 119.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 162.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 113.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 113.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 101.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 210.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 305.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 243.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 243.4 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 33.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 129.8 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 169.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 237.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 210.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 50.4 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 237.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 264.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 169.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 340.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 259.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 340.8 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 169.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 146.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 305.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 340.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 208.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 275.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 210.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 243.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 201.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 275.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 238.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 201.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 268.1 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 135.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 146.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 268.1 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 208.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 259.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 211.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 64.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 162.3 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 97.4 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 259.6 |
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 |
---|---|---|---|
Mg2SiO4 (mp-7982) | 0.4459 | 0.173 | 3 |
Ca2HfO4 (mp-752413) | 0.4454 | 0.004 | 3 |
Mg2PbO4 (mp-859874) | 0.3029 | 0.094 | 3 |
Ca2PbO4 (mp-21137) | 0.5045 | 0.000 | 3 |
Ca2SnO4 (mp-4747) | 0.4946 | 0.000 | 3 |
Li3Mn3FeO8 (mp-763959) | 0.6252 | 0.300 | 4 |
Li3TiCo3O8 (mp-764391) | 0.6590 | 0.045 | 4 |
Li2MnOF3 (mp-765978) | 0.5001 | 0.076 | 4 |
Li3MnFe3O8 (mp-765758) | 0.6432 | 0.059 | 4 |
Li3CoNi3O8 (mp-764661) | 0.6269 | 0.149 | 4 |
Ti3N4 (mp-1080192) | 0.7460 | 0.100 | 2 |
In6Se7 (mp-567596) | 0.7157 | 0.042 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.7042 | 0.882 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Sn_d O |
Final Energy/Atom-6.0655 eV |
Corrected Energy-90.5356 eV
-90.5356 eV = -84.9172 eV (uncorrected energy) - 5.6183 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)