Final Magnetic Moment0.002 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-0.790 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.072 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. |
Density13.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrIr |
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 |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 46.0 |
C (mp-48) | <1 0 0> | <1 0 1> | 75.6 |
C (mp-48) | <1 0 1> | <1 0 0> | 80.4 |
C (mp-48) | <1 1 0> | <1 1 1> | 132.9 |
C (mp-48) | <1 1 1> | <1 1 1> | 132.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 103.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 146.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 287.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 241.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 34.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 46.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 88.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 80.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 136.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 149.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 172.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 218.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 127.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 227.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 218.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 162.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 287.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 151.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 167.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 211.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 285.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 103.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 39.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 275.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 287.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 229.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 172.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 160.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 227.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 113.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 127.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 68.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 39.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 160.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 196.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 127.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 227.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 218.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 78.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 162.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 242.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 177.0 |
InP (mp-20351) | <1 1 0> | <1 1 1> | 151.9 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 183.8 |
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 |
---|---|---|---|
YHfMg6 (mp-1022697) | 0.4640 | 0.094 | 3 |
FeSnRh2 (mp-1018062) | 0.3109 | 0.000 | 3 |
CoSnRh2 (mp-1018085) | 0.6148 | 0.060 | 3 |
MnGaNi2 (mp-601285) | 0.4195 | 0.000 | 3 |
LaH3 (mp-973064) | 0.1269 | 0.003 | 2 |
Tm3V (mp-971833) | 0.1416 | 0.449 | 2 |
LuH3 (mp-865610) | 0.0917 | 0.090 | 2 |
TiIr (mp-1235) | 0.1022 | 0.000 | 2 |
ZnPd (mp-1652) | 0.0680 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Ir |
Final Energy/Atom-9.4830 eV |
Corrected Energy-18.9659 eV
-18.9659 eV = -18.9659 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)