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 / Atom0.013 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density12.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgPt + Ag |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|---|
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.000 | 151.6 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.000 | 262.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.000 | 87.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.002 | 134.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.003 | 116.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.005 | 87.5 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.007 | 336.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.009 | 151.6 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.012 | 214.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.015 | 204.2 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.033 | 303.2 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.035 | 204.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.035 | 95.3 |
WSe2 (mp-1821) | <1 1 1> | <1 1 1> | 0.037 | 87.5 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 0.038 | 262.0 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.038 | 309.7 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.042 | 320.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.045 | 95.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.047 | 151.6 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.048 | 134.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.050 | 214.4 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.051 | 262.0 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.051 | 151.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 0.055 | 166.7 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.056 | 67.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.057 | 303.2 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.059 | 151.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.060 | 95.3 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.060 | 151.6 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 0.061 | 116.7 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.064 | 166.7 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.064 | 214.4 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.067 | 166.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.067 | 87.5 |
TeO2 (mp-2125) | <1 0 1> | <1 1 1> | 0.067 | 233.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.068 | 16.8 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.070 | 166.7 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.070 | 252.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.073 | 23.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.074 | 269.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.074 | 29.2 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.077 | 238.2 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.079 | 238.2 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.080 | 87.5 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.086 | 219.0 |
WSe2 (mp-1821) | <1 0 1> | <1 1 0> | 0.089 | 309.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.097 | 71.5 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.099 | 87.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.102 | 151.6 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.109 | 214.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
144 | 108 | 108 | 0 | 0 | 0 |
108 | 144 | 108 | 0 | 0 | 0 |
108 | 108 | 144 | 0 | 0 | 0 |
0 | 0 | 0 | 53 | 0 | 0 |
0 | 0 | 0 | 0 | 53 | 0 |
0 | 0 | 0 | 0 | 0 | 53 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.6 | -8.4 | -8.4 | 0 | 0 | 0 |
-8.4 | 19.6 | -8.4 | 0 | 0 | 0 |
-8.4 | -8.4 | 19.6 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Shear Modulus GV39 GPa |
Bulk Modulus KV120 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR120 GPa |
Shear Modulus GVRH34 GPa |
Bulk Modulus KVRH120 GPa |
Elastic Anisotropy1.54 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
LuTh3 (mp-973556) | 0.0000 | 0.035 | 2 |
NaPb3 (mp-20555) | 0.0000 | 0.000 | 2 |
HoTh3 (mp-976588) | 0.0000 | 0.032 | 2 |
TbSn3 (mp-11570) | 0.0000 | 0.019 | 2 |
CrRh3 (mp-12585) | 0.0000 | 0.000 | 2 |
Sr (mp-76) | 0.0000 | 0.006 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Ni (mp-1056486) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.000 | 1 |
Pd (mp-1056438) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Pt |
Final Energy/Atom-3.6295 eV |
Corrected Energy-14.5181 eV
-14.5181 eV = -14.5181 eV (uncorrected energy)
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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)