Final Magnetic Moment6.951 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-0.714 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. |
Density7.40 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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 1 0> | <0 0 1> | 123.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 123.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 145.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 123.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 165.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 227.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 290.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 185.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 206.4 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 225.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 156.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 165.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 206.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 156.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 185.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 193.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 120.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 185.8 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 225.8 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 242.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 156.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 156.6 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 145.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 206.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 227.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 282.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 144.5 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 282.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 165.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 339.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 206.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 289.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 227.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 242.4 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 193.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 165.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 156.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 185.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 79.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 185.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 314.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 242.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 289.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 247.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 200.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 185.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 314.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 321.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 247.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 289.0 |
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 |
---|---|---|---|
TmSnGe (mp-1025129) | 0.5891 | 0.000 | 3 |
CsMg6Ga (mp-1016475) | 0.5121 | 0.301 | 3 |
HoSnGe (mp-1077485) | 0.5393 | 0.000 | 3 |
TbSnGe (mp-1077556) | 0.5422 | 0.000 | 3 |
DySnGe (mp-1080405) | 0.6116 | 0.000 | 3 |
CaSb2 (mp-7493) | 0.3760 | 0.000 | 2 |
UGe2 (mp-16373) | 0.5108 | 0.174 | 2 |
YbSb2 (mp-7138) | 0.4523 | 0.000 | 2 |
SrSb2 (mp-10636) | 0.4683 | 0.000 | 2 |
TmGe2 (mp-13037) | 0.5020 | 0.000 | 2 |
U (mp-1077335) | 0.7189 | 0.282 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu Sb |
Final Energy/Atom-6.8971 eV |
Corrected Energy-41.3825 eV
-41.3825 eV = -41.3825 eV (uncorrected energy)
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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)