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-0.338 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density10.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnPd2 + Pd |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 0.000 | 303.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.016 | 141.3 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.018 | 157.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.026 | 78.5 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 0.039 | 137.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.040 | 61.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 0.043 | 137.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.046 | 241.3 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 0> | 0.051 | 217.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 0.054 | 137.9 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.058 | 303.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 1> | 0.059 | 138.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.063 | 61.4 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 1> | 0.066 | 241.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.074 | 43.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.076 | 173.6 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 0.078 | 276.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 0.081 | 275.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.089 | 266.9 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.093 | 61.4 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.103 | 86.8 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 0.107 | 137.9 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.109 | 78.5 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.115 | 314.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.116 | 235.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.118 | 86.8 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.120 | 31.4 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 0.128 | 172.3 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.130 | 303.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.132 | 266.9 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 0.135 | 275.8 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.141 | 43.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 0.141 | 241.3 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 0.145 | 245.5 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.148 | 260.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 0.148 | 172.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 0.148 | 303.8 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.148 | 130.2 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 1> | 0.152 | 68.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.152 | 153.4 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.153 | 86.8 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 0.154 | 275.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.155 | 172.7 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.157 | 245.5 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.158 | 78.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.159 | 172.3 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.160 | 157.0 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.161 | 172.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.164 | 141.3 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.165 | 310.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
179 | 138 | 138 | 0 | 0 | 0 |
138 | 179 | 138 | 0 | 0 | 0 |
138 | 138 | 187 | 0 | 0 | 0 |
0 | 0 | 0 | 71 | 0 | 0 |
0 | 0 | 0 | 0 | 71 | 0 |
0 | 0 | 0 | 0 | 0 | 54 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.6 | -7.6 | -6.6 | 0 | 0 | 0 |
-7.6 | 16.6 | -6.6 | 0 | 0 | 0 |
-6.6 | -6.6 | 15.2 | 0 | 0 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 18.4 |
Shear Modulus GV48 GPa |
Bulk Modulus KV152 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR152 GPa |
Shear Modulus GVRH42 GPa |
Bulk Modulus KVRH152 GPa |
Elastic Anisotropy1.67 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0986 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0303 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0794 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0384 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0640 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1776 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3191 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3659 | 0.193 | 4 |
Lu3Th (mp-973339) | 0.0081 | 0.039 | 2 |
CoPt (mp-949) | 0.0049 | 0.000 | 2 |
NaNi3 (mp-976870) | 0.0081 | 0.515 | 2 |
FePt (mp-2260) | 0.0096 | 0.000 | 2 |
LuAu4 (mp-1068773) | 0.0101 | 0.000 | 2 |
Pr (mp-97) | 0.0586 | 0.008 | 1 |
Sm (mp-21377) | 0.0490 | 0.010 | 1 |
Hg (mp-753304) | 0.0740 | 0.012 | 1 |
Dy (mp-10750) | 0.0758 | 0.021 | 1 |
Rb (mp-12628) | 0.0531 | 0.015 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Pd |
Final Energy/Atom-4.5353 eV |
Corrected Energy-18.1412 eV
-18.1412 eV = -18.1412 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)