Final Magnetic Moment2.170 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom0.748 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.748 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. |
Density11.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW + Yb |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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) | <1 0 0> | <1 0 0> | 281.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 292.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 169.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 318.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 239.1 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 318.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 239.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 281.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 159.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 169.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 239.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 159.4 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 292.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 281.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 169.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 159.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 281.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 281.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 281.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 159.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 225.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 239.1 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 292.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 159.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 225.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 169.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 56.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 225.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 281.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 281.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 239.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 292.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 292.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 281.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 281.8 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 292.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 225.4 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 239.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 281.8 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 318.8 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 318.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 281.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 292.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 281.8 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 318.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 159.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 112.7 |
C (mp-66) | <1 1 1> | <1 1 1> | 292.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 281.8 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 281.8 |
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 |
---|---|---|---|
LiMgSnPd (mp-7555) | 0.0950 | 0.000 | 4 |
LiMgSbPt (mp-571584) | 0.0950 | 0.080 | 4 |
TiFeCoSi (mp-998971) | 0.0950 | 0.027 | 4 |
LiMgSbPd (mp-10179) | 0.0950 | 0.066 | 4 |
TiGaFeCo (mp-998964) | 0.0950 | 0.000 | 4 |
LaV (mp-973891) | 0.0311 | 0.907 | 2 |
LiAl (mp-1067) | 0.0328 | 0.000 | 2 |
NaNb3 (mp-977182) | 0.0363 | 0.748 | 2 |
Ge3F (mp-976783) | 0.0216 | 0.427 | 2 |
H3Pb (mp-973786) | 0.0210 | 0.657 | 2 |
Li3Ag2Ge3 (mp-29166) | 0.0582 | 0.049 | 3 |
Li3Si3Ag2 (mp-29165) | 0.0460 | 0.125 | 3 |
EuAg2Sn (mp-865192) | 0.0421 | 0.005 | 3 |
PuCdAu2 (mp-862859) | 0.0580 | 0.462 | 3 |
UAl2Cu (mp-19872) | 0.0567 | 0.459 | 3 |
Be (mp-20) | 0.0950 | 0.083 | 1 |
Nb (mp-75) | 0.0950 | 0.000 | 1 |
Bi (mp-568610) | 0.0950 | 0.137 | 1 |
Br (mp-673171) | 0.0950 | 0.616 | 1 |
Mg (mp-110) | 0.0950 | 0.029 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 W_pv |
Final Energy/Atom-3.6384 eV |
Corrected Energy-14.5538 eV
-14.5538 eV = -14.5538 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)