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-0.215 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density5.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgI + Ag2S |
Band Gap0.374 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 125.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 303.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 122.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 125.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 125.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 143.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 163.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 265.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 306.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 347.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 125.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 314.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 184.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 195.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 163.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 204.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 224.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 184.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 204.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 347.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 327.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 245.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 265.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 347.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 245.3 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 201.2 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 176.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 306.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 265.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 184.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 163.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 143.1 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 195.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 163.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 327.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 184.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 325.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 182.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 184.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 61.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 204.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 229.1 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 195.2 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 201.2 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 182.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 184.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 171.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 224.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 201.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 143.1 |
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 |
---|---|---|---|
K3Nd3I10 (mp-676864) | 0.6971 | 0.075 | 3 |
Zr4MnO9 (mp-763464) | 0.6858 | 0.041 | 3 |
NaTiSe4 (mp-28566) | 0.6174 | 0.000 | 3 |
Y5O4F7 (mp-675109) | 0.6820 | 0.204 | 3 |
Na2In2Sb3 (mp-541692) | 0.6732 | 0.014 | 3 |
SrLi4NiO4 (mp-778288) | 0.6554 | 0.263 | 4 |
Li8VO5F (mp-765837) | 0.7068 | 0.049 | 4 |
Mg2Si3 (mp-1073232) | 0.6144 | 0.185 | 2 |
MgSi2 (mp-1073409) | 0.5643 | 0.204 | 2 |
Mg2Si3 (mp-1073438) | 0.6536 | 0.264 | 2 |
Mg3Si4 (mp-1074934) | 0.6472 | 0.199 | 2 |
Mg5Si9 (mp-1075724) | 0.6504 | 0.254 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag S I |
Final Energy/Atom-2.9143 eV |
Corrected Energy-30.4696 eV
-30.4696 eV = -29.1427 eV (uncorrected energy) - 1.3269 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)