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-3.057 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.173 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. |
Density3.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2SiO4 |
Band Gap4.404 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 203.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 257.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 176.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 301.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 101.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 143.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 215.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 186.3 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 203.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 47.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 200.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 134.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 43.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 71.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 157.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 224.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 213.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 154.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 134.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 203.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 308.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 277.6 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 75.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 129.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 229.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 143.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 101.0 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 203.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 151.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 151.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 141.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 286.7 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 277.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 114.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 201.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 151.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 257.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 229.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 215.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 129.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 344.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 268.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 50.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 114.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 89.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 114.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 157.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 176.7 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 215.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 203.2 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr2HfO4 (mp-752537) | 0.3025 | 0.046 | 3 |
Ca2HfO4 (mp-752413) | 0.2970 | 0.004 | 3 |
Sr2PbO4 (mp-20944) | 0.3662 | 0.000 | 3 |
Ca2PbO4 (mp-21137) | 0.4012 | 0.000 | 3 |
Ca2SnO4 (mp-4747) | 0.2883 | 0.000 | 3 |
Li10Mn5Fe3O16 (mp-765033) | 0.6844 | 0.072 | 4 |
Li2MnOF3 (mp-765978) | 0.6716 | 0.076 | 4 |
Li10Ti3Mn5O16 (mp-765769) | 0.7009 | 0.104 | 4 |
La4Mn(Cu3S5)2 (mp-560796) | 0.6436 | 0.003 | 4 |
Na3LiWO5 (mp-566232) | 0.7146 | 0.000 | 4 |
Li10Mn3Co2Ni3O16 (mp-779223) | 0.7339 | 0.110 | 5 |
Li10Mn3Cr3(CoO8)2 (mp-780494) | 0.6952 | 0.074 | 5 |
Li10Cr3Fe3(NiO8)2 (mp-775215) | 0.7356 | 0.890 | 5 |
Li10Mn3Cr3(NiO8)2 (mp-774408) | 0.7213 | 0.096 | 5 |
Li10Fe3Co3(NiO8)2 (mp-774318) | 0.7141 | 0.134 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Si O |
Final Energy/Atom-6.7153 eV |
Corrected Energy-99.6332 eV
-99.6332 eV = -94.0149 eV (uncorrected energy) - 5.6183 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)