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-0.683 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density9.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPtO2 + Ag |
Band Gap0.415 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 MauguinP2/m [10] |
Hall-P 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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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] |
---|---|---|---|---|
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.002 | 99.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 0.011 | 186.8 |
Cu (mp-30) | <1 1 0> | <1 0 -1> | 0.013 | 166.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 0.013 | 137.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 0.015 | 186.8 |
Si (mp-149) | <1 0 0> | <1 0 1> | 0.022 | 240.4 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 0.023 | 137.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 0.025 | 240.4 |
Ge (mp-32) | <1 1 0> | <1 0 -1> | 0.026 | 186.8 |
C (mp-48) | <1 1 1> | <1 0 -1> | 0.029 | 269.9 |
LaF3 (mp-905) | <0 0 1> | <1 0 1> | 0.033 | 137.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.034 | 258.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.034 | 318.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 0.034 | 171.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 0.038 | 207.2 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 1> | 0.042 | 206.4 |
Ga2O3 (mp-886) | <1 1 1> | <0 1 0> | 0.044 | 253.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.045 | 39.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.048 | 119.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 0.050 | 166.1 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 -1> | 0.050 | 228.4 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.053 | 159.2 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 -1> | 0.053 | 186.8 |
CaF2 (mp-2741) | <1 1 0> | <1 0 1> | 0.053 | 171.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.056 | 79.6 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 0.057 | 171.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 0.063 | 249.4 |
WSe2 (mp-1821) | <1 0 1> | <0 1 0> | 0.066 | 253.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.067 | 99.5 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 0.068 | 99.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 0.069 | 171.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 -1> | 0.074 | 186.8 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 1> | 0.077 | 199.5 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.079 | 171.7 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 0.079 | 62.3 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.088 | 149.6 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 0.092 | 166.8 |
MgF2 (mp-1249) | <1 1 1> | <1 1 1> | 0.093 | 149.6 |
C (mp-48) | <1 0 0> | <1 0 1> | 0.096 | 171.7 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 0.098 | 34.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.098 | 290.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 1> | 0.116 | 240.4 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 0.116 | 206.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.126 | 298.4 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 -1> | 0.131 | 228.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 0.135 | 108.5 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 -1> | 0.136 | 186.8 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.138 | 179.0 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.139 | 218.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 0.142 | 103.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
205 | 93 | 103 | 0 | 17 | 0 |
93 | 228 | 75 | 0 | -2 | 0 |
103 | 75 | 151 | 0 | -4 | 0 |
0 | 0 | 0 | 22 | 0 | 15 |
17 | -2 | -4 | 0 | 33 | 0 |
0 | 0 | 0 | 15 | 0 | 39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.8 | -2 | -5.1 | 0 | -5.3 | 0 |
-2 | 5.7 | -1.5 | 0 | 1.3 | 0 |
-5.1 | -1.5 | 11 | 0 | 3.8 | 0 |
0 | 0 | 0 | 62.3 | 0 | -23.3 |
-5.3 | 1.3 | 3.8 | 0 | 33.4 | 0 |
0 | 0 | 0 | -23.3 | 0 | 34.1 |
Shear Modulus GV40 GPa |
Bulk Modulus KV125 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR121 GPa |
Shear Modulus GVRH34 GPa |
Bulk Modulus KVRH123 GPa |
Elastic Anisotropy1.99 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PdAuO2 (mp-997090) | 0.5005 | 0.002 | 3 |
AgPdO2 (mp-997038) | 0.1652 | 0.000 | 3 |
BaLa2O4 (mp-772798) | 0.6531 | 0.054 | 3 |
Ag7(PbO3)3 (mp-531125) | 0.6430 | 0.003 | 3 |
Ag2BiO3 (mp-561113) | 0.5878 | 0.001 | 3 |
Mg2AgWO6 (mvc-5009) | 0.7087 | 0.097 | 4 |
Zn2AgWO6 (mvc-4999) | 0.7279 | 0.096 | 4 |
TaZn2CuO6 (mvc-4255) | 0.7402 | 0.145 | 4 |
Li2VOF4 (mp-764695) | 0.6060 | 0.009 | 4 |
MnAg4(SbS3)2 (mp-6637) | 0.7371 | 0.044 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Pt O |
Final Energy/Atom-5.0315 eV |
Corrected Energy-43.0614 eV
-43.0614 eV = -40.2522 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
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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)