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-2.097 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density4.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgF2 + LiF |
Band Gap0.335 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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 0 0> | 283.7 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 219.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 238.6 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 105.7 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 242.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 276.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 283.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 247.0 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 247.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 298.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 170.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 276.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 340.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 276.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 276.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 219.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 113.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 283.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 170.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 276.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 298.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 276.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 170.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 184.6 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 283.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 105.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 276.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 227.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 298.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 283.7 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 298.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 283.7 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 283.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 227.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 298.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 283.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 283.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 238.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 184.6 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 298.3 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 105.7 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 219.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 283.7 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 227.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 170.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 110.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 340.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 283.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 283.7 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 276.9 |
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 |
---|---|---|---|
MgSiO3 (mp-642216) | 0.5656 | 0.124 | 3 |
MgSiO3 (mp-554137) | 0.5866 | 0.107 | 3 |
AlPdO3 (mp-776116) | 0.5338 | 0.156 | 3 |
Ni(BO2)2 (mp-565689) | 0.5664 | 0.006 | 3 |
CaAl2O4 (mp-2963) | 0.4562 | 0.001 | 3 |
Li2Si2Ni2O7 (mp-767861) | 0.5083 | 0.071 | 4 |
MgCu(GeO3)2 (mvc-8039) | 0.4963 | 0.060 | 4 |
ZnCu(GeO3)2 (mvc-8020) | 0.4680 | 0.066 | 4 |
NaZnAsO4 (mp-14901) | 0.5055 | 0.000 | 4 |
MgCr(GeO3)2 (mvc-8438) | 0.5245 | 0.681 | 4 |
Ga2O3 (mp-886) | 0.7243 | 0.000 | 2 |
Na2TiZn2SiO7 (mp-13810) | 0.5898 | 0.000 | 5 |
MgTi2Be3(SiO4)3 (mvc-10530) | 0.5643 | 0.201 | 5 |
Ti2Be3Zn(SiO4)3 (mvc-10526) | 0.5324 | 0.233 | 5 |
CaBe3Co2(SiO4)3 (mvc-160) | 0.5776 | 0.120 | 5 |
CaMn2Be3(SiO4)3 (mp-19548) | 0.6041 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ag F |
Final Energy/Atom-3.8974 eV |
Corrected Energy-77.9472 eV
-77.9472 eV = -77.9472 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)