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 / Atom0.022 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density8.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPm + Dy |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 333.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 128.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 281.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 217.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 230.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 128.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 144.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 289.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 204.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 217.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 204.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 281.8 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 286.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 171.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 57.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 281.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 217.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 204.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 289.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 217.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 128.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 333.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 217.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 128.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 144.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 289.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 128.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 358.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 204.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 76.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 281.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 286.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 144.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 128.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 72.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 204.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 171.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 217.0 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 217.0 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 230.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 51.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 205.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 255.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 204.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 179.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 217.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 230.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 230.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 72.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 153.7 |
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 |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1113 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0471 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0024 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0390 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0134 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2142 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3595 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4009 | 0.193 | 4 |
Sm3Dy (mp-978906) | 0.0003 | 0.017 | 2 |
BaTh3 (mp-984796) | 0.0003 | 0.374 | 2 |
CeDy3 (mp-984779) | 0.0007 | 0.083 | 2 |
PmIn3 (mp-862920) | 0.0005 | 0.000 | 2 |
TiGa (mp-2767) | 0.0004 | 0.000 | 2 |
As (mp-1096826) | 0.0021 | 0.559 | 1 |
Xe (mp-611517) | 0.0024 | 0.006 | 1 |
Eu (mp-623532) | 0.0024 | 0.035 | 1 |
He (mp-614456) | 0.0024 | 0.008 | 1 |
Au (mp-81) | 0.0024 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pm_3 Dy_3 |
Final Energy/Atom-4.6210 eV |
Corrected Energy-18.4838 eV
-18.4838 eV = -18.4838 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)