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-0.236 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density4.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPdI2 |
Band Gap0.969 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
C (mp-48) | <1 0 0> | <0 1 0> | 0.001 | 210.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 0.001 | 127.7 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.002 | 165.9 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 0.002 | 246.0 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.004 | 145.8 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.005 | 221.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 1> | 0.005 | 223.5 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 0.005 | 210.8 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 0.007 | 210.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 1> | 0.009 | 311.8 |
Al (mp-134) | <1 1 0> | <1 0 1> | 0.009 | 69.6 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.010 | 69.6 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 0.010 | 208.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.011 | 69.6 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 0.012 | 210.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 0.012 | 139.2 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 0.013 | 139.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 1> | 0.013 | 134.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 0.014 | 221.2 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 0.014 | 223.5 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.014 | 155.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 0.014 | 139.2 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 0.014 | 304.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.014 | 221.2 |
C (mp-66) | <1 0 0> | <0 1 0> | 0.014 | 246.0 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 0.015 | 127.7 |
CaF2 (mp-2741) | <1 1 0> | <0 1 0> | 0.015 | 210.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.015 | 191.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 0.015 | 233.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.016 | 331.8 |
CaF2 (mp-2741) | <1 1 1> | <0 1 1> | 0.017 | 268.3 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 0.018 | 316.2 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 0.018 | 139.2 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.019 | 221.2 |
C (mp-48) | <0 0 1> | <0 1 1> | 0.019 | 223.5 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 0.019 | 316.2 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 0.019 | 316.2 |
GaP (mp-2490) | <1 0 0> | <0 1 1> | 0.019 | 89.4 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.020 | 304.1 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 1> | 0.020 | 155.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.021 | 191.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 0.021 | 281.1 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 1> | 0.021 | 313.0 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 0.022 | 246.0 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.022 | 218.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 0.022 | 223.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 0.022 | 311.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.022 | 304.1 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 1> | 0.023 | 134.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 0.024 | 69.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
4 | 1 | 5 | 0 | 0 | 0 |
1 | 3 | 4 | 0 | 0 | 0 |
5 | 4 | 64 | 0 | 0 | 0 |
0 | 0 | 0 | 2 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
275.6 | -57.3 | -17.9 | 0 | 0 | 0 |
-57.3 | 421.9 | -20.4 | 0 | 0 | 0 |
-17.9 | -20.4 | 18.2 | 0 | 0 | 0 |
0 | 0 | 0 | 566 | 0 | 0 |
0 | 0 | 0 | 0 | 780.1 | 0 |
0 | 0 | 0 | 0 | 0 | 404.5 |
Shear Modulus GV5 GPa |
Bulk Modulus KV10 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH6 GPa |
Elastic Anisotropy13.95 |
Poisson's Ratio0.26 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pd I |
Final Energy/Atom-2.9773 eV |
Corrected Energy-17.8638 eV
-17.8638 eV = -17.8638 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)