Final Magnetic Moment6.821 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.476 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. |
Density7.52 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 MauguinI4mm [107] |
HallI 4 2 |
Point Group4mm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
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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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 345.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 141.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 132.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 94.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 208.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 215.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 235.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 282.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 170.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 37.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 330.0 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 141.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 183.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 360.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 151.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 302.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 151.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 215.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 341.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 259.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 170.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 141.4 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 284.5 |
MoS2 (mp-1434) | <1 1 0> | <1 0 1> | 235.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 151.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 302.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 345.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 215.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 172.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 246.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 215.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 37.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 265.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 170.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 215.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 129.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 227.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 141.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 227.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 345.3 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 282.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 170.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 151.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 302.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 330.0 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 235.7 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 235.7 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 303.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 302.1 |
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 |
---|---|---|---|
BaSn3Pt (mp-30433) | 0.0542 | 0.000 | 3 |
LaGe3Ru (mp-1068387) | 0.0530 | 0.000 | 3 |
LaCoSi3 (mp-1068559) | 0.0950 | 0.000 | 3 |
LaGe3Os (mp-1069898) | 0.0621 | 0.000 | 3 |
CeCoSi3 (mp-1070753) | 0.0712 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu Ni_pv Ge_d |
Final Energy/Atom-6.4609 eV |
Corrected Energy-32.3046 eV
Uncorrected energy = -32.3046 eV
Corrected energy = -32.3046 eV
|
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)