Final Magnetic Moment0.003 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 / Atom0.146 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.146 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. |
Density11.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYb + Th |
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 |
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 1 1> | 177.2 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 177.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 108.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 281.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 230.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 127.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 177.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 325.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 281.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 108.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 108.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 289.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 127.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 108.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 361.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 127.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 177.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 127.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 72.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 325.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 144.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 204.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 108.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 253.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 325.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 72.3 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 144.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 204.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 253.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 179.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 108.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 51.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 180.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 204.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 325.5 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 255.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 179.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 281.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 204.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 204.6 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 310.0 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 310.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 108.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 144.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 44.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 108.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 221.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 230.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 72.3 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 144.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
75 | 36 | 36 | 0 | 0 | 0 |
36 | 75 | 36 | 0 | 0 | 0 |
36 | 36 | 75 | 0 | 0 | 0 |
0 | 0 | 0 | 41 | 0 | 0 |
0 | 0 | 0 | 0 | 41 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.5 | -6.4 | -6.4 | 0 | 0 | 0 |
-6.4 | 19.5 | -6.4 | 0 | 0 | 0 |
-6.4 | -6.4 | 19.5 | 0 | 0 | 0 |
0 | 0 | 0 | 24.6 | 0 | 0 |
0 | 0 | 0 | 0 | 24.6 | 0 |
0 | 0 | 0 | 0 | 0 | 24.6 |
Shear Modulus GV32 GPa |
Bulk Modulus KV49 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR49 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH49 GPa |
Elastic Anisotropy0.70 |
Poisson's Ratio0.25 |
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 |
Ti3N (mp-980941) | 0.0000 | 1.344 | 2 |
Th3Mg (mp-978964) | 0.0000 | 0.071 | 2 |
InSb3 (mp-975511) | 0.0000 | 0.241 | 2 |
RbSr3 (mp-975199) | 0.0000 | 0.136 | 2 |
Pa3Te (mp-862863) | 0.0000 | 0.000 | 2 |
U (mp-1008669) | 0.0000 | 0.372 | 1 |
Rh (mp-74) | 0.0000 | 0.000 | 1 |
Pb (mp-20483) | 0.0000 | 0.000 | 1 |
Mg (mp-1056702) | 0.0000 | 0.014 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Th |
Final Energy/Atom-5.7992 eV |
Corrected Energy-23.1967 eV
-23.1967 eV = -23.1967 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)