Final Magnetic Moment0.002 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-0.426 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. |
Density10.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbPd3 |
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 |
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.
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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] |
---|---|---|---|---|
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.004 | 62.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.013 | 77.8 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.018 | 31.1 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.020 | 280.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.039 | 77.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.041 | 171.2 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.042 | 180.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.043 | 140.1 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 0> | 0.043 | 270.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 0.047 | 284.1 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.066 | 217.9 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.067 | 62.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.069 | 77.8 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 0.088 | 223.5 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 0.098 | 225.7 |
C (mp-48) | <1 0 0> | <1 0 1> | 0.113 | 213.1 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 0.113 | 287.3 |
WS2 (mp-224) | <1 1 0> | <1 1 0> | 0.116 | 316.0 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 0.131 | 177.6 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 0.132 | 248.6 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.135 | 311.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.137 | 135.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.139 | 264.6 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.140 | 127.7 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 0.141 | 95.5 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.144 | 180.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.148 | 62.3 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 0.153 | 248.6 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.164 | 287.3 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 0.170 | 248.6 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 1> | 0.172 | 248.6 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.172 | 186.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.179 | 248.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.189 | 280.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.192 | 140.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.202 | 155.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.216 | 127.7 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.217 | 77.8 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.221 | 127.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.225 | 233.5 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.231 | 248.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.233 | 77.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.251 | 46.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.254 | 255.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.260 | 280.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 1> | 0.265 | 95.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.289 | 140.1 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 0.300 | 135.4 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.312 | 77.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 0.315 | 177.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
270 | 175 | 155 | 0 | 0 | 0 |
175 | 270 | 155 | 0 | 0 | 0 |
155 | 155 | 292 | 0 | 0 | 0 |
0 | 0 | 0 | 107 | 0 | 0 |
0 | 0 | 0 | 0 | 107 | 0 |
0 | 0 | 0 | 0 | 0 | 113 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.1 | -3.5 | -1.9 | 0 | 0 | 0 |
-3.5 | 7.1 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 5.4 | 0 | 0 | 0 |
0 | 0 | 0 | 9.3 | 0 | 0 |
0 | 0 | 0 | 0 | 9.3 | 0 |
0 | 0 | 0 | 0 | 0 | 8.8 |
Shear Modulus GV89 GPa |
Bulk Modulus KV200 GPa |
Shear Modulus GR79 GPa |
Bulk Modulus KR200 GPa |
Shear Modulus GVRH84 GPa |
Bulk Modulus KVRH200 GPa |
Elastic Anisotropy0.60 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0063 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0905 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.1062 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0912 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0990 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1777 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3225 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3687 | 0.193 | 4 |
Zn3Ge (mp-971928) | 0.0050 | 0.116 | 2 |
Ce3Zn (mp-984772) | 0.0042 | 0.059 | 2 |
VPt (mp-2678) | 0.0062 | 0.000 | 2 |
TaPd3 (mp-30836) | 0.0076 | 0.000 | 2 |
MgTi3 (mp-1094376) | 0.0062 | 0.151 | 2 |
Pr (mp-97) | 0.0899 | 0.008 | 1 |
Sm (mp-21377) | 0.0921 | 0.010 | 1 |
Th (mp-37) | 0.0998 | 0.000 | 1 |
Rb (mp-12628) | 0.0847 | 0.015 | 1 |
La (mp-156) | 0.0021 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Pd |
Final Energy/Atom-6.8333 eV |
Corrected Energy-27.3330 eV
-27.3330 eV = -27.3330 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)