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-0.205 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 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. |
Density6.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2S + AgI |
Band Gap0.257 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 1> | 205.2 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 278.8 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 253.0 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 340.6 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 108.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 297.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 253.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 253.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 139.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 278.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 212.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 240.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 240.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 212.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 240.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 253.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 108.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 144.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 340.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 209.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 278.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 253.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 1> | 205.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 1> | 136.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 1> | 273.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 253.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 217.1 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 298.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 209.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 253.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 139.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 278.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 253.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 1> | 68.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 144.2 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 85.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 209.1 |
CdS (mp-672) | <1 1 1> | <1 -1 1> | 205.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 340.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 69.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 144.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 202.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 212.9 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 1> | 205.2 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 1> | 136.8 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 1> | 68.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 192.3 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 240.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 336.5 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 151.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlHgF3 (mp-998758) | 0.5928 | 0.000 | 3 |
ZnBiF5 (mvc-3416) | 0.5929 | 0.075 | 3 |
Ag3SBr (mp-36600) | 0.2753 | 0.045 | 3 |
CrBiO3 (mp-557515) | 0.5887 | 0.015 | 3 |
FeBiO3 (mp-601706) | 0.5427 | 0.062 | 3 |
NaTi2BiO6 (mp-39681) | 0.6375 | 0.014 | 4 |
LaTaN2O (mp-550514) | 0.6541 | 0.000 | 4 |
NaNbO2F (mp-557590) | 0.6546 | 0.179 | 4 |
CrFe(BiO3)2 (mp-559001) | 0.5714 | 0.016 | 4 |
TiFe(BiO3)2 (mp-604652) | 0.5529 | 0.015 | 4 |
SrCoBiRuO6 (mp-743579) | 0.6059 | 0.086 | 5 |
Ca3La7Ti5Cr5O30 (mp-744126) | 0.6370 | 0.042 | 5 |
Ca3La5Mn7CrO24 (mp-743745) | 0.6666 | 0.135 | 5 |
CaLaVFeO6 (mp-705523) | 0.6179 | 0.031 | 5 |
CaLaFeCoO6 (mvc-8963) | 0.6594 | 0.041 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag S I |
Final Energy/Atom-2.9042 eV |
Corrected Energy-30.3686 eV
-30.3686 eV = -29.0416 eV (uncorrected energy) - 1.3269 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)