Final Magnetic Moment0.579 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.443 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density7.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr5Sn3 + Pr |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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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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> | <1 1 1> | 173.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 275.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 275.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 353.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 125.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 141.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 173.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 200.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 275.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 125.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 275.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 125.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 200.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 125.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 125.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 175.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 375.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 175.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 106.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 50.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 200.0 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 250.0 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 303.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 225.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 70.7 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 150.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 325.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 75.0 |
BN (mp-984) | <1 1 0> | <1 1 0> | 318.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 75.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 125.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 70.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 225.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 125.0 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 303.1 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 318.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 303.1 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 129.9 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 129.9 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 247.5 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 282.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 125.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 106.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 125.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 106.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 173.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 300.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 175.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 141.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 106.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
69 | 34 | 34 | 0 | 0 | 0 |
34 | 69 | 34 | 0 | 0 | 0 |
34 | 34 | 69 | 0 | 0 | 0 |
0 | 0 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | 31 | 0 |
0 | 0 | 0 | 0 | 0 | 31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21.4 | -7.1 | -7.1 | 0 | 0 | 0 |
-7.1 | 21.4 | -7.1 | 0 | 0 | 0 |
-7.1 | -7.1 | 21.4 | 0 | 0 | 0 |
0 | 0 | 0 | 32.3 | 0 | 0 |
0 | 0 | 0 | 0 | 32.3 | 0 |
0 | 0 | 0 | 0 | 0 | 32.3 |
Shear Modulus GV26 GPa |
Bulk Modulus KV46 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR46 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH46 GPa |
Elastic Anisotropy0.40 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
CeY3 (mp-984700) | 0.0000 | 0.076 | 2 |
YbPb3 (mp-21430) | 0.0000 | 0.000 | 2 |
GdIn3 (mp-20258) | 0.0000 | 0.000 | 2 |
NdPd3 (mp-2333) | 0.0000 | 0.000 | 2 |
FeIr3 (mp-10596) | 0.0000 | 0.039 | 2 |
Sr (mp-76) | 0.0000 | 0.006 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Ni (mp-1056486) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.001 | 1 |
Pd (mp-1056438) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Sn_d |
Final Energy/Atom-5.0265 eV |
Corrected Energy-20.1061 eV
-20.1061 eV = -20.1061 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)