Final Magnetic Moment0.000 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-0.710 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. |
Density19.89 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 |
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> | 227.7 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 109.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 110.7 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 142.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 210.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 63.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 278.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 193.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 213.2 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 219.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 27.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 191.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 273.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 138.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 54.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 63.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 63.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 110.7 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 109.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 313.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 255.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 266.5 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 182.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 227.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 221.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 359.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 193.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 136.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 127.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 138.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 319.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 255.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 210.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 304.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 136.6 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 319.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 182.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 63.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 52.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 316.2 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 319.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 138.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 54.8 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 235.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 227.7 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 164.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 138.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 266.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 142.5 |
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 |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.1821 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1847 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.2136 | 0.193 | 4 |
UPd3 (mp-30841) | 0.1316 | 0.000 | 2 |
NbPd3 (mp-669692) | 0.0718 | 0.000 | 2 |
TaNi3 (mp-569776) | 0.1075 | 0.002 | 2 |
MgAu3 (mp-570017) | 0.1313 | 0.021 | 2 |
NbPt3 (mp-12700) | 0.0443 | 0.003 | 2 |
Kr (mp-976347) | 0.2059 | 0.001 | 1 |
Si (mp-1094057) | 0.1873 | 0.516 | 1 |
Tm (mp-1018122) | 0.2132 | 0.000 | 1 |
Lu (mp-973571) | 0.2072 | 0.001 | 1 |
Mg (mp-1094122) | 0.2021 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Pt |
Final Energy/Atom-8.2272 eV |
Corrected Energy-131.6353 eV
-131.6353 eV = -131.6353 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)