Final Magnetic Moment0.004 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 / Atom0.850 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.043 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. |
Density8.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHf2Be17 + Bi + HfBi |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 126.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 253.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 190.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 77.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 317.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 253.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 253.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 126.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 232.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 253.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 190.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 253.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 317.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 268.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 253.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 224.1 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 77.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 190.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 190.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 232.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 224.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 190.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 190.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 224.1 |
BN (mp-984) | <0 0 1> | <1 1 1> | 310.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 224.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 44.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 63.4 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 77.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 89.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 190.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 310.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 317.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 190.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 253.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 253.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 310.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 63.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 44.8 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 77.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 89.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 44.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 224.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 313.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 179.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 224.1 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 224.1 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 253.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 310.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 317.0 |
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 |
---|---|---|---|
PaPbAu2 (mp-862813) | 0.0000 | 0.000 | 3 |
CaPmHg2 (mp-862883) | 0.0000 | 0.000 | 3 |
PaAlAu2 (mp-864780) | 0.0000 | 0.000 | 3 |
AcMgHg2 (mp-866225) | 0.0000 | 0.000 | 3 |
LiHo2Ir (mp-867913) | 0.0000 | 0.000 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.007 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
AlVFeCo (mp-1008530) | 0.0000 | 0.029 | 4 |
ZrSn3 (mp-1094224) | 0.0000 | 0.444 | 2 |
Mg3Al (mp-1094666) | 0.0000 | 0.075 | 2 |
Mg3Sn (mp-1094244) | 0.0000 | 0.090 | 2 |
Sm3V (mp-972456) | 0.0000 | 0.367 | 2 |
CaMg3 (mp-1039409) | 0.0000 | 0.047 | 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: Hf_pv Be_sv Bi |
Final Energy/Atom-4.4817 eV |
Corrected Energy-17.9270 eV
-17.9270 eV = -17.9270 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)