Final Magnetic Moment0.387 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-0.010 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. |
Density18.58 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 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 77.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 217.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 77.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 326.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 186.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 220.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 139.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 44.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 155.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 171.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 174.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 88.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 174.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 202.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 220.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 93.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 233.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 278.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 44.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 218.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 248.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 202.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 140.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 233.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 278.9 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 218.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 202.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 278.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 278.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 264.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 124.4 |
BN (mp-984) | <1 0 1> | <1 1 0> | 176.5 |
BN (mp-984) | <1 1 1> | <1 1 0> | 176.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 353.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 244.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 77.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 15.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 44.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 140.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 132.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 93.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 218.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 176.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 171.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
308 | 187 | 180 | 0 | 0 | 0 |
187 | 308 | 180 | 0 | 0 | 0 |
180 | 180 | 298 | 0 | 0 | 0 |
0 | 0 | 0 | 84 | 0 | 0 |
0 | 0 | 0 | 0 | 84 | 0 |
0 | 0 | 0 | 0 | 0 | 93 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.9 | -2.3 | -2.2 | 0 | 0 | 0 |
-2.3 | 5.9 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 11.9 | 0 | 0 |
0 | 0 | 0 | 0 | 11.9 | 0 |
0 | 0 | 0 | 0 | 0 | 10.8 |
Shear Modulus GV77 GPa |
Bulk Modulus KV223 GPa |
Shear Modulus GR74 GPa |
Bulk Modulus KR223 GPa |
Shear Modulus GVRH76 GPa |
Bulk Modulus KVRH223 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1075 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0464 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0052 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0383 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0132 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2126 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3583 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3997 | 0.193 | 4 |
Dy3Y (mp-979924) | 0.0007 | 0.025 | 2 |
La3Dy (mp-972908) | 0.0004 | 0.033 | 2 |
Ti3Ag (mp-917028) | 0.0007 | 0.145 | 2 |
PaFe3 (mp-973908) | 0.0009 | 0.000 | 2 |
CdAu3 (mp-1264) | 0.0005 | 0.000 | 2 |
As (mp-1096826) | 0.0042 | 0.558 | 1 |
Sc (mp-36) | 0.0018 | 0.049 | 1 |
Eu (mp-623532) | 0.0052 | 0.035 | 1 |
Th (mp-37) | 0.0015 | 0.000 | 1 |
Dy (mp-10750) | 0.0048 | 0.021 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pt Rh_pv |
Final Energy/Atom-6.3979 eV |
Corrected Energy-25.5915 eV
-25.5915 eV = -25.5915 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)