Final Magnetic Moment0.006 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-0.547 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density8.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2Pd3 + Ti2Pd |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 45.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 51.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 128.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 131.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 317.4 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 113.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 154.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 135.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 167.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 206.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 225.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 141.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 113.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 135.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 116.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 154.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 207.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 184.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 343.8 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 119.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 151.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 206.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 276.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 67.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 141.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 180.5 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 211.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 154.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 220.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 208.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 184.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 55.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 309.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 211.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 317.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 270.7 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 321.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 131.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 184.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 82.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 119.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 245.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 207.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 179.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 289.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 331.2 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 245.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 131.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 116.0 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 226.6 |
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 |
---|---|---|---|
Mg6CrC (mp-1100161) | 0.4276 | 0.865 | 3 |
SrLaMg6 (mp-1099316) | 0.4182 | 0.168 | 3 |
CrFeCoNi (mp-1012640) | 0.7423 | 0.118 | 4 |
MgSn2 (mp-1094206) | 0.3209 | 0.071 | 2 |
Mg5Sn (mp-1094539) | 0.3308 | 0.108 | 2 |
Mg2Sb (mp-1094583) | 0.3046 | 0.276 | 2 |
Mg2Ga (mp-1094619) | 0.2713 | 0.078 | 2 |
MgGa (mp-1094621) | 0.2306 | 0.047 | 2 |
Hg (mp-975272) | 0.6071 | 0.001 | 1 |
Mn (mp-542909) | 0.6493 | 0.055 | 1 |
Hg (mp-569360) | 0.5641 | 0.001 | 1 |
W (mp-1065340) | 0.5059 | 0.491 | 1 |
Cs (mp-1012110) | 0.5330 | 0.046 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Pd |
Final Energy/Atom-7.0826 eV |
Corrected Energy-28.3304 eV
-28.3304 eV = -28.3304 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)