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-0.486 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. |
Density9.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgPd3 |
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 |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.001 | 79.0 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.003 | 158.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.004 | 142.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.004 | 201.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.007 | 63.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.012 | 268.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.026 | 63.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.029 | 189.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.030 | 245.9 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.030 | 109.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.032 | 67.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.039 | 191.7 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.040 | 245.9 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 0.042 | 328.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.059 | 201.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.065 | 201.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.077 | 63.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.083 | 252.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.087 | 268.3 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.093 | 109.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.096 | 201.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.101 | 357.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.112 | 201.2 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.119 | 178.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.123 | 268.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.124 | 15.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.125 | 142.3 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.128 | 158.1 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.132 | 158.1 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.133 | 357.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.135 | 201.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.142 | 284.5 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.155 | 156.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.158 | 134.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.160 | 63.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 0.165 | 284.5 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.170 | 63.2 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.185 | 332.0 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.186 | 109.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.191 | 44.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.197 | 44.7 |
WS2 (mp-224) | <1 1 0> | <1 1 0> | 0.198 | 156.5 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.199 | 89.4 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.200 | 109.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.206 | 205.5 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.207 | 134.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.207 | 201.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.214 | 237.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.221 | 164.3 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 0.222 | 109.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
163 | 128 | 128 | 0 | 0 | 0 |
128 | 163 | 128 | 0 | 0 | 0 |
128 | 128 | 163 | 0 | 0 | 0 |
0 | 0 | 0 | 63 | 0 | 0 |
0 | 0 | 0 | 0 | 63 | 0 |
0 | 0 | 0 | 0 | 0 | 63 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.7 | -8.7 | -8.7 | 0 | 0 | 0 |
-8.7 | 19.7 | -8.7 | 0 | 0 | 0 |
-8.7 | -8.7 | 19.7 | 0 | 0 | 0 |
0 | 0 | 0 | 15.9 | 0 | 0 |
0 | 0 | 0 | 0 | 15.9 | 0 |
0 | 0 | 0 | 0 | 0 | 15.9 |
Shear Modulus GV45 GPa |
Bulk Modulus KV140 GPa |
Shear Modulus GR31 GPa |
Bulk Modulus KR140 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH140 GPa |
Elastic Anisotropy2.22 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
InAg3 (mp-30343) | 0.0000 | 0.000 | 2 |
TmGa3 (mp-1603) | 0.0000 | 0.000 | 2 |
ScIr3 (mp-12593) | 0.0000 | 0.000 | 2 |
PrPb3 (mp-20939) | 0.0000 | 0.000 | 2 |
Co3W (mp-1064359) | 0.0000 | 0.037 | 2 |
H2 (mp-634659) | 0.0000 | 0.000 | 1 |
Sr (mp-76) | 0.0000 | 0.006 | 1 |
Ni (mp-1056486) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.000 | 1 |
Pd (mp-1056438) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Pd |
Final Energy/Atom-4.7712 eV |
Corrected Energy-19.0848 eV
-19.0848 eV = -19.0848 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)