Final Magnetic Moment0.003 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-0.190 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density9.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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†
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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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbS (mp-21276) | <1 1 1> | <1 1 0> | 0.001 | 311.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.001 | 180.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.004 | 170.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.014 | 170.6 |
GaSb (mp-1156) | <1 0 0> | <1 0 1> | 0.030 | 232.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.033 | 170.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.033 | 90.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 0.033 | 232.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 0.034 | 232.2 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.037 | 292.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.038 | 170.6 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 0.039 | 247.5 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.048 | 157.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.049 | 67.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.052 | 157.5 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.067 | 90.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 0.070 | 202.5 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.074 | 67.5 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 0.081 | 232.2 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.085 | 180.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.088 | 225.0 |
BN (mp-984) | <1 0 1> | <1 0 1> | 0.091 | 99.5 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 0.091 | 165.8 |
BN (mp-984) | <1 0 0> | <1 1 1> | 0.093 | 229.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 0.100 | 275.8 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.101 | 170.6 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.107 | 67.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.115 | 112.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.120 | 97.5 |
ZnTe (mp-2176) | <1 0 0> | <1 0 1> | 0.121 | 232.2 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.121 | 194.9 |
Al (mp-134) | <1 0 0> | <1 1 1> | 0.123 | 275.8 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.132 | 170.6 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 0.140 | 232.2 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 0.147 | 364.9 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 0.162 | 311.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.162 | 180.0 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 0.165 | 137.9 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.169 | 232.2 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 0.173 | 194.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.182 | 116.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.182 | 67.5 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.186 | 272.8 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.193 | 157.5 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.196 | 292.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.197 | 292.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.198 | 219.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.199 | 170.6 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 0.210 | 272.8 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.211 | 268.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
261 | 113 | 110 | 0 | 0 | 0 |
113 | 261 | 110 | 0 | 0 | 0 |
110 | 110 | 294 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 50 | 0 |
0 | 0 | 0 | 0 | 0 | 74 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.1 | -1.7 | -1.3 | 0 | 0 | 0 |
-1.7 | 5.1 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 4.3 | 0 | 0 | 0 |
0 | 0 | 0 | 19.8 | 0 | 0 |
0 | 0 | 0 | 0 | 19.8 | 0 |
0 | 0 | 0 | 0 | 0 | 13.5 |
Shear Modulus GV67 GPa |
Bulk Modulus KV165 GPa |
Shear Modulus GR64 GPa |
Bulk Modulus KR164 GPa |
Shear Modulus GVRH66 GPa |
Bulk Modulus KVRH164 GPa |
Elastic Anisotropy0.26 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3511 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2010 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3492 | 0.193 | 4 |
Zn3Se (mp-982778) | 0.0496 | 0.493 | 2 |
GaFe3 (mp-1078766) | 0.0310 | 0.016 | 2 |
Re3Pd (mp-862586) | 0.0146 | 0.000 | 2 |
Re3Pt (mp-862589) | 0.0389 | 0.000 | 2 |
Ti3Pb (mp-866184) | 0.0603 | 0.000 | 2 |
K (mp-972981) | 0.2588 | 0.008 | 1 |
Y (mp-1059189) | 0.2417 | 0.003 | 1 |
Er (mp-99) | 0.2594 | 0.010 | 1 |
Ho (mp-144) | 0.2594 | 0.014 | 1 |
Tm (mp-143) | 0.2601 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Sn_d |
Final Energy/Atom-5.5227 eV |
Corrected Energy-44.1816 eV
-44.1816 eV = -44.1816 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)