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-0.202 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. |
Density2.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.699 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 MauguinCmce [64] |
Hall-C 2bc 2 |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 67.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 154.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 278.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 114.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 278.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 269.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 201.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 206.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 257.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 154.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 269.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 154.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 134.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 114.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 154.6 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 154.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 269.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 309.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 206.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 206.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 212.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 278.3 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 254.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 257.6 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 103.0 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 254.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 278.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 278.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 92.8 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 206.1 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 206.1 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 1> | 254.1 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 154.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 212.2 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 51.5 |
MgO (mp-1265) | <1 1 1> | <0 1 1> | 254.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 201.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 278.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 269.0 |
C (mp-66) | <1 0 0> | <1 0 1> | 114.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 269.0 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 309.1 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 114.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 1> | 229.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 1> | 114.6 |
LaF3 (mp-905) | <0 0 1> | <0 1 0> | 309.1 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 269.0 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 254.1 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 51.5 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 254.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgSi2 (mp-1073409) | 0.7316 | 0.204 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Si B |
Final Energy/Atom-6.1285 eV |
Corrected Energy-196.1121 eV
-196.1121 eV = -196.1121 eV (uncorrected energy)
|
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)