Final Magnetic Moment0.001 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 / Atom1.282 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom2.045 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. |
Density8.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHfB2 + Ge |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 109.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 310.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 146.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 292.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 310.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 146.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 292.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 206.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 329.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 109.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 316.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 256.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 329.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 329.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 36.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 51.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 63.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 63.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 182.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 219.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 146.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 206.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 190.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 182.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 258.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 292.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 206.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 146.3 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 253.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 258.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 292.7 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 316.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 190.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 182.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 109.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 182.9 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 182.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 292.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 256.1 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 182.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 292.7 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 155.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 190.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 329.2 |
C (mp-66) | <1 1 1> | <1 0 0> | 109.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 329.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 109.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 219.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 256.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 182.9 |
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 |
---|---|---|---|
Be2ReCl (mp-631496) | 0.0000 | 1.862 | 3 |
GaAs2W (mp-631565) | 0.0000 | 0.891 | 3 |
PrCdAu2 (mp-867176) | 0.0000 | 0.000 | 3 |
LiLa2Ru (mp-867905) | 0.0000 | 0.078 | 3 |
Mn2SiRu (mp-999576) | 0.0000 | 0.000 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.007 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.163 | 4 |
ZrPt (mp-11554) | 0.0000 | 0.174 | 2 |
NaH (mp-1009220) | 0.0000 | 0.157 | 2 |
LiTl (mp-934) | 0.0000 | 0.000 | 2 |
AlOs (mp-875) | 0.0000 | 0.021 | 2 |
TlI (mp-23197) | 0.0000 | 0.051 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
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 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Ge_d B |
Final Energy/Atom-5.7028 eV |
Corrected Energy-22.8111 eV
-22.8111 eV = -22.8111 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)