Final Magnetic Moment0.000 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 / Atom-0.009 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density13.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHf3Pb |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 0> | 226.8 |
C (mp-48) | <1 0 0> | <1 0 1> | 238.9 |
C (mp-48) | <1 0 1> | <1 0 1> | 238.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 104.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 283.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 313.2 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 143.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 32.7 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 143.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 56.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 196.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 243.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 170.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 238.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 327.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 229.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 174.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 327.3 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 191.1 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 334.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 238.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 229.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 243.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 65.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 95.5 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 278.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 283.5 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 327.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 174.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 313.2 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 261.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 313.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 243.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 208.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 163.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 104.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 229.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 243.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 130.9 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 229.1 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 191.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 98.2 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 340.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 229.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 226.8 |
MgO (mp-1265) | <1 1 1> | <1 1 0> | 340.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 261.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 261.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 139.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 34.8 |
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 |
---|---|---|---|
LiMg6Ga (mp-1099313) | 0.0290 | 0.038 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2405 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1442 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3603 | 0.193 | 4 |
YbNd3 (mp-982377) | 0.0211 | 0.074 | 2 |
VPd3 (mp-979980) | 0.0220 | 0.013 | 2 |
SiAu3 (mp-972868) | 0.0210 | 0.166 | 2 |
Ti3In (mp-866046) | 0.0160 | 0.000 | 2 |
Ti3Sn (mp-21030) | 0.0211 | 0.003 | 2 |
Tc (mp-113) | 0.0704 | 0.000 | 1 |
Gd (mp-155) | 0.0704 | 0.000 | 1 |
Li (mp-10173) | 0.0702 | 0.003 | 1 |
Gd (mp-910209) | 0.0705 | 0.000 | 1 |
Zr (mp-131) | 0.0704 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Pb_d |
Final Energy/Atom-8.4047 eV |
Corrected Energy-67.2374 eV
-67.2374 eV = -67.2374 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)