Final Magnetic Moment0.027 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 / Atom0.037 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.049 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. |
Density13.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHf3Pb + Hf |
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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 143.2 |
C (mp-48) | <1 1 0> | <0 0 1> | 337.5 |
C (mp-48) | <1 1 1> | <0 0 1> | 276.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 225.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 225.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 51.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 194.3 |
C (mp-48) | <1 0 0> | <0 0 1> | 153.4 |
C (mp-48) | <1 0 1> | <0 0 1> | 153.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 255.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 214.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 81.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 71.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 276.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 308.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 133.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 223.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 40.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 174.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 204.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 276.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 194.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 312.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 313.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 40.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 174.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 317.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 255.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 214.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 92.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 214.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 133.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 134.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 184.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 133.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 153.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 214.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 218.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 286.4 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 102.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 223.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 173.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 204.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 225.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 255.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 51.1 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 296.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 133.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 276.2 |
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 |
---|---|---|---|
Cr7Ni20Mo3 (mp-768654) | 0.2377 | 0.022 | 3 |
Cr7Ni20Mo3 (mp-768498) | 0.2190 | 0.020 | 3 |
Cr22Ni50Mo3 (mp-767825) | 0.2464 | 0.006 | 3 |
CaYMg6 (mp-1023366) | 0.2488 | 0.037 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2368 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3499 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3340 | 0.193 | 4 |
Mn3Bi (mp-623452) | 0.2171 | 0.393 | 2 |
Ti2Ag (mp-979115) | 0.1712 | 0.000 | 2 |
TiAg (mp-1017985) | 0.1876 | 0.000 | 2 |
Zr2Cd (mp-1018104) | 0.1773 | 0.000 | 2 |
HfCd (mp-1007758) | 0.1665 | 0.000 | 2 |
In (mp-85) | 0.2422 | 0.037 | 1 |
Na (mp-974920) | 0.2606 | 0.005 | 1 |
Tl (mp-151) | 0.2564 | 0.010 | 1 |
La (mp-156) | 0.2705 | 0.001 | 1 |
Sn (mp-623511) | 0.2408 | 0.061 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Pb_d |
Final Energy/Atom-8.8797 eV |
Corrected Energy-53.2780 eV
-53.2780 eV = -53.2780 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)