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-2.159 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density6.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2O + Nb13AgO33 |
Band Gap0.921 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 MauguinCmmm [65] |
Hall-C 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 298.4 |
TiO2 (mp-2657) | <0 0 1> | <1 1 1> | 195.4 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 283.8 |
BN (mp-984) | <1 0 1> | <1 0 1> | 283.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 298.4 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 263.7 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 87.9 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 121.9 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 316.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 316.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 213.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 219.3 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 104.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 94.6 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 316.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 219.3 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 121.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 219.3 |
MgF2 (mp-1249) | <0 0 1> | <1 1 1> | 195.4 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 195.0 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 182.4 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 139.9 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 273.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 121.9 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 87.9 |
CaF2 (mp-2741) | <1 1 1> | <1 1 0> | 213.2 |
Au (mp-81) | <1 1 0> | <1 0 0> | 244.9 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 243.7 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 195.0 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 219.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 189.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 244.9 |
GaP (mp-2490) | <1 1 1> | <1 1 0> | 213.2 |
C (mp-66) | <1 1 1> | <0 1 0> | 219.3 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 73.1 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 139.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 283.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 195.0 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 195.0 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 279.8 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 314.8 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 298.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 314.8 |
C (mp-66) | <1 0 0> | <1 1 0> | 298.4 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 0> | 213.2 |
C (mp-66) | <1 1 0> | <1 1 0> | 213.2 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 121.9 |
SrTiO3 (mp-4651) | <1 1 1> | <0 1 1> | 273.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 273.7 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 283.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
494 | 65 | 43 | 0 | 0 | 0 |
65 | 134 | 36 | 0 | 0 | 0 |
43 | 36 | 293 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 53 | 0 |
0 | 0 | 0 | 0 | 0 | -25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.2 | -1 | -0.2 | 0 | 0 | 0 |
-1 | 8.2 | -0.9 | 0 | 0 | 0 |
-0.2 | -0.9 | 3.5 | 0 | 0 | 0 |
0 | 0 | 0 | 190.4 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | -40.3 |
Shear Modulus GV58 GPa |
Bulk Modulus KV134 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR102 GPa |
Shear Modulus GVRH42 GPa |
Bulk Modulus KVRH118 GPa |
Elastic Anisotropy6.44 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ReBiO4 (mp-27360) | 0.7366 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Ag O |
Final Energy/Atom-7.2934 eV |
Corrected Energy-77.1477 eV
-77.1477 eV = -72.9340 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)
|
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)