Final Magnetic Moment7.290 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-0.686 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. |
Density11.21 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 MauguinFm3m [225] |
Hall-F 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 239.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 135.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 287.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 191.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 239.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 270.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 165.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 287.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 82.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 143.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 202.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 334.8 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 248.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 270.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 202.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 191.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 135.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 67.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 248.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 143.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 270.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 334.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 239.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 239.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 67.6 |
Al (mp-134) | <1 1 1> | <1 1 1> | 82.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 287.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 202.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 239.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 202.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 191.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 239.2 |
Au (mp-81) | <1 1 0> | <1 1 0> | 202.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 239.2 |
C (mp-66) | <1 1 0> | <1 1 0> | 202.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 165.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 165.7 |
NaCl (mp-22862) | <1 1 1> | <1 1 0> | 270.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 239.2 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 143.5 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 239.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 334.8 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 270.6 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 239.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 143.5 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 239.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 191.3 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 270.6 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 239.2 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 270.6 |
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 |
---|---|---|---|
LiTbTl2 (mp-977542) | 0.0000 | 0.000 | 3 |
Yb2ZnPb (mp-977424) | 0.0000 | 0.000 | 3 |
Mn2CoSn (mp-990517) | 0.0000 | 0.183 | 3 |
YErRu2 (mp-971926) | 0.0000 | 0.025 | 3 |
BeW2Cl (mp-631535) | 0.0000 | 1.613 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.163 | 4 |
Sn3B (mp-978917) | 0.0000 | 0.937 | 2 |
Rb3Pm (mp-983446) | 0.0000 | 0.624 | 2 |
Rb3Nd (mp-974850) | 0.0000 | 0.613 | 2 |
Ti3Si (mp-998986) | 0.0000 | 0.194 | 2 |
Cu3Sn (mp-838) | 0.0000 | 0.074 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Gd Au |
Final Energy/Atom-6.3192 eV |
Corrected Energy-25.2767 eV
-25.2767 eV = -25.2767 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)