Final Magnetic Moment0.003 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-0.591 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density3.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrH2 |
Band Gap1.535 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 221.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 162.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 220.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 304.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 294.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 309.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 103.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 220.8 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 215.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 117.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 121.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 191.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 351.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 172.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 345.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 210.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 279.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 103.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 235.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 58.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 147.2 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 302.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 162.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 46.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 220.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 279.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 93.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 257.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 324.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 162.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 324.5 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 302.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 210.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 191.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 162.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 46.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 117.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 23.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 163.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 14.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 140.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 161.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 147.2 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 202.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 117.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 23.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 117.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 210.8 |
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 |
---|---|---|---|
LiAlPt (mp-1025063) | 0.3401 | 0.102 | 3 |
YbHgPb (mp-571493) | 0.3084 | 0.080 | 3 |
MnNiGe (mp-583202) | 0.4149 | 0.323 | 3 |
CeTlCd (mp-1018668) | 0.0652 | 0.045 | 3 |
CeInCu (mp-1077348) | 0.4137 | 0.133 | 3 |
SmCd2 (mp-30495) | 0.0043 | 0.000 | 2 |
ErCd2 (mp-11296) | 0.0171 | 0.000 | 2 |
TmCd2 (mp-11311) | 0.0126 | 0.000 | 2 |
ErHg2 (mp-11369) | 0.0270 | 0.022 | 2 |
LaCd2 (mp-12055) | 0.0209 | 0.000 | 2 |
Ti (mp-72) | 0.7418 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv H |
Final Energy/Atom-3.3144 eV |
Corrected Energy-19.8865 eV
-19.8865 eV = -19.8865 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)