Final Magnetic Moment0.001 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-0.519 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density9.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiPt + Si |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|---|
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.000 | 94.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.000 | 255.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.005 | 94.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.006 | 161.5 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.006 | 334.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.011 | 94.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.015 | 363.3 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.021 | 282.5 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.024 | 107.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.026 | 255.6 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.032 | 121.1 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.044 | 336.4 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 0.049 | 334.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 0.053 | 174.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.057 | 334.3 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.061 | 215.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.066 | 334.3 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.075 | 215.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.075 | 347.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.080 | 255.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.084 | 363.3 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 0> | 0.088 | 248.1 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.089 | 201.8 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.089 | 215.3 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.092 | 334.3 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 0.093 | 282.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.101 | 334.3 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.119 | 215.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.130 | 322.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.140 | 161.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.144 | 161.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.149 | 242.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.150 | 161.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.151 | 191.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.153 | 215.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.156 | 322.9 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.163 | 201.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.167 | 215.3 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.168 | 174.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.171 | 255.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.174 | 248.1 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.175 | 322.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.175 | 191.0 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.190 | 269.1 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.199 | 215.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.203 | 191.0 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 0> | 0.206 | 238.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.208 | 174.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.221 | 282.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.247 | 161.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
213 | 155 | 96 | 0 | 0 | 0 |
155 | 213 | 96 | 0 | 0 | 0 |
96 | 96 | 335 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.2 | -7 | -0.9 | 0 | 0 | 0 |
-7 | 10.2 | -0.9 | 0 | 0 | 0 |
-0.9 | -0.9 | 3.5 | 0 | 0 | 0 |
0 | 0 | 0 | 137.1 | 0 | 0 |
0 | 0 | 0 | 0 | 137.1 | 0 |
0 | 0 | 0 | 0 | 0 | 34.4 |
Shear Modulus GV36 GPa |
Bulk Modulus KV162 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR160 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH161 GPa |
Elastic Anisotropy7.80 |
Poisson's Ratio0.43 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiSn4Au3 (mp-31301) | 0.7421 | 0.000 | 3 |
In(GaAu)2 (mp-1080559) | 0.1038 | 0.000 | 3 |
Sn3Pt2 (mp-30846) | 0.3982 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Pt |
Final Energy/Atom-6.2011 eV |
Corrected Energy-62.0106 eV
-62.0106 eV = -62.0106 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)