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-0.039 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density4.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg149Pb + Mg2Pb |
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 MauguinI4/mmm [139] |
Hall-I 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 125.1 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 301.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 213.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 312.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 120.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 271.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 332.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 271.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 166.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 312.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 170.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 208.6 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 142.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 104.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 229.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 237.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 312.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 354.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 170.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 208.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 271.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 319.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 333.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 187.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 166.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 312.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 83.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 255.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 333.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 354.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 292.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 255.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 180.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 319.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 292.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 104.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 333.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 332.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 41.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 60.3 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 298.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 292.0 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 319.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 319.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 104.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 83.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 341.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
91 | 49 | 62 | 0 | 0 | 0 |
49 | 91 | 62 | 0 | 0 | 0 |
62 | 62 | 93 | 0 | 0 | 0 |
0 | 0 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.8 | -3.4 | -11.6 | 0 | 0 | 0 |
-3.4 | 20.8 | -11.6 | 0 | 0 | 0 |
-11.6 | -11.6 | 26.1 | 0 | 0 | 0 |
0 | 0 | 0 | 60.5 | 0 | 0 |
0 | 0 | 0 | 0 | 60.5 | 0 |
0 | 0 | 0 | 0 | 0 | 73.1 |
Shear Modulus GV16 GPa |
Bulk Modulus KV69 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR68 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH69 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0265 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0731 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0861 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0729 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0790 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1808 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3275 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3730 | 0.193 | 4 |
TiAl (mp-1953) | 0.0019 | 0.000 | 2 |
YbPu3 (mp-979982) | 0.0019 | 0.282 | 2 |
Zn3Cd (mp-981200) | 0.0002 | 0.067 | 2 |
Ni3I (mp-973896) | 0.0000 | 0.535 | 2 |
MgZr3 (mp-1094472) | 0.0039 | 0.018 | 2 |
Pr (mp-97) | 0.0719 | 0.008 | 1 |
Sm (mp-21377) | 0.0731 | 0.010 | 1 |
Th (mp-37) | 0.0797 | 0.000 | 1 |
Rb (mp-12628) | 0.0684 | 0.015 | 1 |
La (mp-156) | 0.0222 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Pb_d |
Final Energy/Atom-2.1644 eV |
Corrected Energy-8.6578 eV
-8.6578 eV = -8.6578 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)