Final Magnetic Moment0.114 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-0.137 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. |
Density14.26 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
|
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 289.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 249.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 111.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 159.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 249.8 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 295.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 144.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 249.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 45.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 289.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 289.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 80.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 194.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 80.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 159.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 240.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 113.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 90.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 204.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 83.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 113.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 139.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 249.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 90.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 128.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 80.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 181.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 45.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 64.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 80.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 204.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 194.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 272.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 55.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 16.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 22.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 45.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 289.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 27.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 204.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 204.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 208.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 27.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 111.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 159.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 16.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 240.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 22.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
295 | 181 | 181 | 0 | 0 | 0 |
181 | 295 | 181 | 0 | 0 | 0 |
181 | 181 | 295 | 0 | 0 | 0 |
0 | 0 | 0 | 54 | 0 | 0 |
0 | 0 | 0 | 0 | 54 | 0 |
0 | 0 | 0 | 0 | 0 | 54 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.4 | -2.4 | -2.4 | 0 | 0 | 0 |
-2.4 | 6.4 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 6.4 | 0 | 0 | 0 |
0 | 0 | 0 | 18.6 | 0 | 0 |
0 | 0 | 0 | 0 | 18.6 | 0 |
0 | 0 | 0 | 0 | 0 | 18.6 |
Shear Modulus GV55 GPa |
Bulk Modulus KV219 GPa |
Shear Modulus GR55 GPa |
Bulk Modulus KR219 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH219 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.38 |
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 |
TbIn3 (mp-20920) | 0.0000 | 0.000 | 2 |
Ca3Zn (mp-1038879) | 0.0000 | 0.131 | 2 |
CrPt3 (mp-2515) | 0.0000 | 0.050 | 2 |
PuSn3 (mp-2279) | 0.0000 | 0.448 | 2 |
GdSn3 (mp-19919) | 0.0000 | 0.000 | 2 |
Sr (mp-76) | 0.0000 | 0.006 | 1 |
Mg (mp-1056702) | 0.0000 | 0.014 | 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 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu Rh_pv |
Final Energy/Atom-9.2082 eV |
Corrected Energy-36.8327 eV
-36.8327 eV = -36.8327 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)