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-3.656 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. |
Density8.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.073 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 233.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 258.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 196.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 296.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 171.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 184.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 233.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 342.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 196.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 36.9 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 133.6 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 133.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 319.5 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 248.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 86.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 173.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 303.6 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 42.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 172.0 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 214.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 248.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 307.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 184.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 172.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 233.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 233.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 294.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.1 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 342.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 196.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 171.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 184.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 233.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 214.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 184.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 86.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 110.6 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 222.7 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 220.8 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 303.6 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 214.0 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 85.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 184.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 86.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 245.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 222.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 98.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 36.9 |
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 |
---|---|---|---|
Dy2SO2 (mp-12669) | 0.0182 | 0.000 | 3 |
Tm2SO2 (mp-3556) | 0.0110 | 0.000 | 3 |
Ho2SO2 (mp-12670) | 0.0076 | 0.000 | 3 |
Y2SO2 (mp-12894) | 0.0175 | 0.000 | 3 |
Tb2SO2 (mp-12668) | 0.0245 | 0.000 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.6210 | 0.038 | 4 |
KLiMnO2 (mp-770699) | 0.7011 | 0.035 | 4 |
Na2Li3CoO4 (mp-540990) | 0.6296 | 0.000 | 4 |
LiCaGaN2 (mp-570948) | 0.6224 | 0.000 | 4 |
LiFeCuS2 (mp-755288) | 0.5772 | 0.120 | 4 |
Sm2O3 (mp-10733) | 0.4747 | 0.040 | 2 |
Pm2O3 (mp-547622) | 0.4740 | 0.035 | 2 |
Pr2O3 (mp-2063) | 0.4717 | 0.026 | 2 |
Nd2O3 (mp-2763) | 0.4721 | 0.038 | 2 |
Th2N3 (mp-1940) | 0.4631 | 0.118 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 S O |
Final Energy/Atom-7.8660 eV |
Corrected Energy-41.3980 eV
-41.3980 eV = -39.3300 eV (uncorrected energy) - 2.0680 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)