Final Magnetic Moment0.001 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-0.815 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. |
Density10.02 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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> | <0 1 0> | 180.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 140.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 241.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 60.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 123.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 194.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 271.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 309.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 171.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 309.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 164.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 228.8 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 60.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 210.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 112.5 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 191.3 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 329.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 253.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 331.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 340.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 280.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 271.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 281.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 171.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 164.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 228.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 288.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 309.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 164.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 228.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 60.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 253.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 206.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 241.0 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 224.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 243.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 30.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 28.1 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 63.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 48.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 210.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 120.5 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 288.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 90.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 331.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 84.4 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 120.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 253.2 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 114.4 |
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 |
---|---|---|---|
YbSbPd (mp-20540) | 0.1756 | 0.000 | 3 |
YSiNi (mp-20557) | 0.1867 | 0.000 | 3 |
ErNiGe (mp-20676) | 0.1091 | 0.000 | 3 |
TmNiGe (mp-21157) | 0.0857 | 0.000 | 3 |
HoNiGe (mp-542171) | 0.1915 | 0.000 | 3 |
EuIn2(GeIr)4 (mp-1095411) | 0.7189 | 0.000 | 4 |
HoCu2 (mp-30584) | 0.2275 | 0.000 | 2 |
YbCu2 (mp-567538) | 0.2197 | 0.000 | 2 |
CeZn2 (mp-1077032) | 0.2520 | 0.004 | 2 |
EuGa2 (mp-22317) | 0.2525 | 0.000 | 2 |
SrAg2 (mp-30356) | 0.2222 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Lu_3 Ni_pv Ge_d |
Final Energy/Atom-5.7897 eV |
Corrected Energy-69.4758 eV
-69.4758 eV = -69.4758 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)