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 / Atom0.238 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.238 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. |
Density12.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + Pt |
Band Gap1.151 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 |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 0.008 | 215.5 |
C (mp-48) | <0 0 1> | <0 1 1> | 0.008 | 78.9 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.026 | 108.4 |
MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 0.034 | 138.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.041 | 84.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 0.045 | 131.7 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 0.048 | 228.9 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 0.057 | 192.7 |
SiC (mp-11714) | <0 0 1> | <0 1 1> | 0.084 | 98.6 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 1> | 0.085 | 188.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.088 | 253.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.091 | 84.3 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 0.095 | 98.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.097 | 48.2 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 0.101 | 295.7 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.105 | 168.7 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.121 | 120.5 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.124 | 293.7 |
TiO2 (mp-390) | <1 1 0> | <0 1 0> | 0.126 | 156.0 |
Fe2O3 (mp-24972) | <1 1 1> | <0 0 1> | 0.131 | 253.0 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.141 | 120.5 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 0.150 | 293.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 0.157 | 276.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 0.183 | 156.0 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.183 | 108.4 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.190 | 275.3 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 0.191 | 78.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.193 | 36.1 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.198 | 192.7 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 0.200 | 253.0 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 0.203 | 240.9 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.203 | 108.4 |
WSe2 (mp-1821) | <1 1 0> | <1 0 1> | 0.207 | 87.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 0.210 | 140.4 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 0.212 | 120.5 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 0.215 | 192.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 0.216 | 171.6 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 0.226 | 171.6 |
Ge (mp-32) | <1 1 1> | <0 1 0> | 0.232 | 171.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 0.234 | 140.4 |
WSe2 (mp-1821) | <0 0 1> | <1 0 1> | 0.261 | 153.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 0.261 | 153.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 0.273 | 140.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.274 | 253.0 |
CaF2 (mp-2741) | <1 0 0> | <1 1 0> | 0.287 | 120.5 |
InSb (mp-20012) | <1 1 0> | <1 1 1> | 0.302 | 188.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.302 | 120.5 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 0.307 | 218.5 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 0> | 0.307 | 238.6 |
Au (mp-81) | <1 1 1> | <1 0 1> | 0.316 | 241.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
470 | 91 | 243 | 0 | 0 | 0 |
91 | 672 | 86 | 0 | 0 | 0 |
243 | 86 | 477 | 0 | 0 | 0 |
0 | 0 | 0 | 106 | 0 | 0 |
0 | 0 | 0 | 0 | 250 | 0 |
0 | 0 | 0 | 0 | 0 | 143 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.9 | -0.2 | -1.5 | 0 | 0 | 0 |
-0.2 | 1.5 | -0.2 | 0 | 0 | 0 |
-1.5 | -0.2 | 2.9 | 0 | 0 | 0 |
0 | 0 | 0 | 9.5 | 0 | 0 |
0 | 0 | 0 | 0 | 4 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Shear Modulus GV180 GPa |
Bulk Modulus KV273 GPa |
Shear Modulus GR153 GPa |
Bulk Modulus KR273 GPa |
Shear Modulus GVRH166 GPa |
Bulk Modulus KVRH273 GPa |
Elastic Anisotropy0.87 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
FeCu3S8 (mp-685605) | 0.5217 | 0.019 | 3 |
Mg3(HO2)2 (mp-30243) | 0.5461 | 0.017 | 3 |
Mg3H4O5 (mp-30245) | 0.4710 | 0.014 | 3 |
Mg5H8O9 (mp-697921) | 0.4977 | 0.000 | 3 |
Mg2H2O3 (mp-30244) | 0.4871 | 0.020 | 3 |
Ca2TeWO6 (mvc-5060) | 0.7259 | 0.263 | 4 |
Ca2MnWO6 (mvc-16535) | 0.7118 | 0.021 | 4 |
Ca2NiWO6 (mvc-16546) | 0.7009 | 0.102 | 4 |
MgO2 (mp-2589) | 0.2255 | 0.019 | 2 |
PtN2 (mp-1095618) | 0.2317 | 0.199 | 2 |
LiO2 (mp-1018789) | 0.1916 | 0.084 | 2 |
ZnO2 (mp-8484) | 0.2211 | 0.140 | 2 |
CrN2 (mp-1080200) | 0.2319 | 0.266 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pt N |
Final Energy/Atom-7.0871 eV |
Corrected Energy-42.5228 eV
-42.5228 eV = -42.5228 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)