Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.516 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. |
Density8.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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> | <1 0 0> | 193.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 273.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 141.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 80.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 193.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 54.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 116.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 120.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 166.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 310.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 66.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 232.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 291.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 278.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 55.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 67.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 141.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 145.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 199.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 116.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 120.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 219.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 67.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 66.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 55.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 248.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 193.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 158.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 66.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 232.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 291.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 173.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 55.6 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 273.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 66.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 204.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 148.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 219.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 133.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 333.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 219.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 213.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 77.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 204.0 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 112.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 55.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 293.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 148.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 51.6 |
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 |
---|---|---|---|
LiMgSnPd (mp-7555) | 0.2699 | 0.000 | 4 |
LiMgSbPt (mp-571584) | 0.2699 | 0.080 | 4 |
TiFeCoSi (mp-998971) | 0.2699 | 0.027 | 4 |
LiMgSbPd (mp-10179) | 0.2699 | 0.066 | 4 |
TiGaFeCo (mp-998964) | 0.2699 | 0.000 | 4 |
YbMg (mp-972352) | 0.0759 | 0.010 | 2 |
MgCr (mp-973060) | 0.0937 | 0.567 | 2 |
CeCd (mp-11291) | 0.1236 | 0.078 | 2 |
TiCu (mp-11364) | 0.1604 | 0.086 | 2 |
MnNi (mp-1797) | 0.0227 | 0.039 | 2 |
ThInAg2 (mp-862932) | 0.1673 | 0.000 | 3 |
NaY2In (mp-635327) | 0.2302 | 0.508 | 3 |
GdCdPd2 (mp-866034) | 0.2134 | 0.000 | 3 |
MnIn2W (mp-632623) | 0.1996 | 0.697 | 3 |
PuSbPd2 (mp-861728) | 0.2330 | 0.525 | 3 |
Sc (mp-10641) | 0.0280 | 0.104 | 1 |
Hg (mp-1017981) | 0.1407 | 0.002 | 1 |
Br (mp-673171) | 0.2699 | 0.616 | 1 |
Sb (mp-7761) | 0.2448 | 0.237 | 1 |
Ca (mp-21) | 0.1961 | 0.014 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points24 |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Yb_2 |
Final Energy/Atom-2.7960 eV |
Corrected Energy-11.1838 eV
-11.1838 eV = -11.1838 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)