Final Magnetic Moment1.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.077 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. |
Density4.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgF2 + LiF |
Band Gap0.337 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 [2] |
Hall-P 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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 -1 0> | 119.2 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 149.0 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 130.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 209.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 152.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 290.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 82.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 183.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 237.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 216.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 148.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 288.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 -1> | 148.5 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 207.9 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 278.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 124.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 1> | 229.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 165.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 1> | 229.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 -1> | 267.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 314.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 209.4 |
AlN (mp-661) | <0 0 1> | <1 -1 1> | 196.3 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 207.9 |
AlN (mp-661) | <1 0 1> | <1 -1 1> | 130.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 82.9 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 195.7 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 267.3 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 165.8 |
InAs (mp-20305) | <1 1 1> | <0 1 -1> | 267.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 157.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 41.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 207.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 157.1 |
GaAs (mp-2534) | <1 1 0> | <1 -1 1> | 229.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 157.1 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 1> | 229.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 362.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 165.8 |
BaF2 (mp-1029) | <1 1 1> | <0 1 -1> | 267.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 78.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 157.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 246.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 251.1 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 208.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 251.1 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 207.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 216.1 |
LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 182.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 157.1 |
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 |
---|---|---|---|
LiCu2F5 (mp-752721) | 0.5866 | 0.035 | 3 |
Na2PbO2 (mp-27622) | 0.5646 | 0.000 | 3 |
Na2SnO2 (mp-781712) | 0.5695 | 0.040 | 3 |
Li5BiO4 (mp-769040) | 0.5308 | 0.038 | 3 |
Na2SnO2 (mp-778057) | 0.5427 | 0.000 | 3 |
LiMnOF2 (mp-765334) | 0.4165 | 0.085 | 4 |
Ca2Nb2BiO8 (mvc-70) | 0.5944 | 0.167 | 4 |
Ca2Ta2MnO8 (mvc-2740) | 0.5917 | 0.057 | 4 |
Ca2Ta2CoO8 (mvc-2753) | 0.5935 | 0.096 | 4 |
Ca2Ta2FeO8 (mvc-2827) | 0.5669 | 0.070 | 4 |
Ti3O5 (mp-8057) | 0.6874 | 0.005 | 2 |
NiS2 (mp-850131) | 0.6769 | 0.022 | 2 |
Cr3N2 (mp-1014444) | 0.6905 | 0.152 | 2 |
LiP5 (mp-32760) | 0.6488 | 0.099 | 2 |
Ti3O5 (mp-556480) | 0.6499 | 0.007 | 2 |
Li4MnV(WO6)2 (mp-761440) | 0.6452 | 0.050 | 5 |
Li4NbTe2WO12 (mp-763988) | 0.6225 | 0.075 | 5 |
Li4MnNb(WO6)2 (mp-771868) | 0.6719 | 0.028 | 5 |
NaLiV(OF)2 (mp-764851) | 0.5948 | 0.078 | 5 |
Li4VFe(TeO6)2 (mp-761819) | 0.7030 | 0.060 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ag F |
Final Energy/Atom-3.8772 eV |
Corrected Energy-38.7719 eV
-38.7719 eV = -38.7719 eV (uncorrected energy)
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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)