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 / Atom0.079 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.079 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. |
Density21.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNp |
Band Gap0.000 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 304.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 1> | 124.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 127.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 106.5 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 155.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 176.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 96.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 135.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 124.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 248.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 240.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 133.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 186.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 191.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 96.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 113.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 67.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 203.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 176.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 339.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 256.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 212.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 249.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 186.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 42.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 181.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 159.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 320.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 186.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 341.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 240.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 213.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 271.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 133.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 186.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 85.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 159.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 176.1 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 133.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 176.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 239.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 361.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 203.7 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 158.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 22.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 158.5 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 203.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 85.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 186.4 |
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 |
---|---|---|---|
BaCuSeO (mp-1096855) | 0.6896 | 0.253 | 4 |
LaCoAsO (mp-1079008) | 0.6903 | 0.183 | 4 |
PrPOsO (mp-1080083) | 0.6968 | 0.000 | 4 |
SmCoAsO (mp-1091397) | 0.6893 | 0.215 | 4 |
NdCoAsO (mp-1086665) | 0.6902 | 0.207 | 4 |
PbO (mp-672237) | 0.6237 | 0.000 | 2 |
BaO (mp-7487) | 0.4805 | 0.132 | 2 |
LaN (mp-1018049) | 0.5541 | 0.117 | 2 |
PbO (mp-19921) | 0.6255 | 0.001 | 2 |
PrN (mp-999295) | 0.5546 | 0.272 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Np |
Final Energy/Atom-12.8683 eV |
Corrected Energy-51.4732 eV
-51.4732 eV = -51.4732 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)