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-0.120 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density12.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHgPd3 |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.000 | 186.4 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.000 | 114.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.000 | 33.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.000 | 46.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.001 | 186.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.007 | 199.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.008 | 33.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.008 | 46.6 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.010 | 256.4 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.012 | 199.8 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.012 | 114.2 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.012 | 114.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.014 | 69.9 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.015 | 85.6 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.015 | 313.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.018 | 256.4 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.021 | 199.8 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.024 | 114.2 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.028 | 199.8 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.029 | 313.1 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.031 | 199.8 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.032 | 329.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.033 | 98.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 0.037 | 163.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.038 | 82.4 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.040 | 256.4 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.043 | 33.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.044 | 148.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.045 | 28.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.046 | 65.9 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.046 | 46.6 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.046 | 28.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.046 | 46.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.049 | 148.3 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.051 | 131.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.051 | 209.7 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.056 | 199.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.060 | 93.2 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.070 | 233.0 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.071 | 214.2 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.072 | 233.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.073 | 16.5 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.076 | 69.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.079 | 23.3 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.079 | 256.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.079 | 247.2 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.081 | 28.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.081 | 199.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.083 | 23.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.086 | 131.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
151 | 126 | 126 | 0 | 0 | 0 |
126 | 151 | 126 | 0 | 0 | 0 |
126 | 126 | 151 | 0 | 0 | 0 |
0 | 0 | 0 | 55 | 0 | 0 |
0 | 0 | 0 | 0 | 55 | 0 |
0 | 0 | 0 | 0 | 0 | 55 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
27.5 | -12.5 | -12.5 | 0 | 0 | 0 |
-12.5 | 27.5 | -12.5 | 0 | 0 | 0 |
-12.5 | -12.5 | 27.5 | 0 | 0 | 0 |
0 | 0 | 0 | 18.2 | 0 | 0 |
0 | 0 | 0 | 0 | 18.2 | 0 |
0 | 0 | 0 | 0 | 0 | 18.2 |
Shear Modulus GV38 GPa |
Bulk Modulus KV135 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR135 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH135 GPa |
Elastic Anisotropy3.15 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
Ga3Bi (mp-983237) | 0.0000 | 0.072 | 2 |
SmTm3 (mp-978514) | 0.0000 | 0.029 | 2 |
Rb3Ag (mp-975051) | 0.0000 | 0.136 | 2 |
Tm3P (mp-971958) | 0.0000 | 0.488 | 2 |
PdAu3 (mp-973834) | 0.0000 | 0.000 | 2 |
U (mp-1008669) | 0.0000 | 0.372 | 1 |
Rh (mp-74) | 0.0000 | 0.000 | 1 |
Pb (mp-20483) | 0.0000 | 0.000 | 1 |
Mg (mp-1056702) | 0.0000 | 0.014 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg Pd |
Final Energy/Atom-4.0780 eV |
Corrected Energy-16.3119 eV
-16.3119 eV = -16.3119 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)