Final Magnetic Moment0.011 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 / Atom0.035 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density17.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgPt + AgPt4 |
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.002 | 208.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.003 | 64.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.005 | 166.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.006 | 144.5 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.006 | 204.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.006 | 16.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.011 | 144.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.011 | 204.3 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.012 | 181.6 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.022 | 204.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 0.026 | 295.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.029 | 64.2 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.038 | 90.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.058 | 181.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.069 | 144.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.072 | 204.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.087 | 32.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.087 | 194.7 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.091 | 45.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.101 | 111.2 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 0.101 | 111.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.104 | 321.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.116 | 64.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.118 | 68.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.121 | 208.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.123 | 249.8 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.135 | 27.8 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.136 | 240.8 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.145 | 83.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.158 | 16.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.160 | 272.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.160 | 256.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.161 | 194.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.166 | 22.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.169 | 27.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.173 | 96.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.174 | 337.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.220 | 113.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.240 | 64.2 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.247 | 128.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.249 | 45.4 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.251 | 128.4 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.252 | 272.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.272 | 317.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.280 | 249.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.284 | 16.1 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.290 | 208.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 0.292 | 55.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.296 | 80.3 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.298 | 249.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
259 | 178 | 178 | 0 | 0 | 0 |
178 | 259 | 178 | 0 | 0 | 0 |
178 | 178 | 259 | 0 | 0 | 0 |
0 | 0 | 0 | 85 | 0 | 0 |
0 | 0 | 0 | 0 | 85 | 0 |
0 | 0 | 0 | 0 | 0 | 85 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.8 | -3.6 | -3.6 | 0 | 0 | 0 |
-3.6 | 8.8 | -3.6 | 0 | 0 | 0 |
-3.6 | -3.6 | 8.8 | 0 | 0 | 0 |
0 | 0 | 0 | 11.8 | 0 | 0 |
0 | 0 | 0 | 0 | 11.8 | 0 |
0 | 0 | 0 | 0 | 0 | 11.8 |
Shear Modulus GV67 GPa |
Bulk Modulus KV205 GPa |
Shear Modulus GR59 GPa |
Bulk Modulus KR205 GPa |
Shear Modulus GVRH63 GPa |
Bulk Modulus KVRH205 GPa |
Elastic Anisotropy0.69 |
Poisson's Ratio0.36 |
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 |
NpGe3 (mp-20365) | 0.0000 | 0.000 | 2 |
Fe3Sn (mp-22461) | 0.0000 | 0.086 | 2 |
Nb3Si (mp-1004) | 0.0000 | 0.220 | 2 |
TaIr3 (mp-265) | 0.0000 | 0.000 | 2 |
Ce3In (mp-20984) | 0.0000 | 0.000 | 2 |
H2 (mp-634659) | 0.0000 | 0.000 | 1 |
Sn (mp-1022725) | 0.0000 | 0.054 | 1 |
Sr (mp-76) | 0.0000 | 0.006 | 1 |
Ni (mp-1056486) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Pt |
Final Energy/Atom-5.2268 eV |
Corrected Energy-20.9072 eV
-20.9072 eV = -20.9072 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)