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-1.999 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. |
Density6.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.484 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 MauguinPnnm [58] |
Hall-P 2 2n |
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] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 249.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 311.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 249.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 311.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 224.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 299.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 186.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 224.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 74.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 249.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 299.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 186.7 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 291.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 186.7 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 311.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 124.5 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 74.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 311.2 |
C (mp-66) | <1 1 0> | <0 1 1> | 291.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 299.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 299.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 186.7 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 186.7 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 249.0 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 149.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 224.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 249.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 249.0 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 149.5 |
InP (mp-20351) | <1 1 1> | <0 1 0> | 299.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 311.2 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 149.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 224.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 224.3 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 224.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 62.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 224.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 299.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 311.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 186.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 149.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 311.2 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 97.3 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 249.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 124.5 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 224.3 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 249.0 |
C (mp-48) | <0 0 1> | <0 1 0> | 299.1 |
C (mp-48) | <1 1 1> | <0 1 0> | 299.1 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 249.0 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ce3LuSe6 (mp-645694) | 0.0775 | 0.000 | 3 |
Sm3InSe6 (mp-21562) | 0.2179 | 0.007 | 3 |
Sm3InS6 (mp-21604) | 0.2129 | 0.000 | 3 |
Er3CrS6 (mp-18420) | 0.2204 | 0.000 | 3 |
Sc(US2)3 (mp-21583) | 0.1515 | 0.029 | 3 |
KSm2Sb3Se8 (mp-567322) | 0.5895 | 0.005 | 4 |
Tb8CrTe13Cl (mp-570277) | 0.5148 | 0.066 | 4 |
Sm8CrTe13Cl (mp-680161) | 0.5525 | 0.040 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Lu_3 Se |
Final Energy/Atom-6.0296 eV |
Corrected Energy-252.5118 eV
Uncorrected energy = -241.1838 eV
Composition-based energy adjustment (-0.472 eV/atom x 24.0 atoms) = -11.3280 eV
Corrected energy = -252.5118 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)