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-2.787 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.093 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. |
Density3.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuF2 + LiF + Cu |
Band Gap1.571 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/m [12] |
Hall-C 2y |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 208.2 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 312.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 208.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 274.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 137.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 174.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 320.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 99.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 274.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 156.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 224.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 137.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 182.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 156.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 224.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 173.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 249.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 249.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 174.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 224.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 150.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 320.0 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 156.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 224.2 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 137.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 274.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 231.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 274.1 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 156.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 224.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 99.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 156.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 313.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 209.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 137.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 260.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 199.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 274.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 124.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 274.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 174.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 224.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 224.2 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 261.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 91.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 299.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 156.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 158.5 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 224.2 |
YVO4 (mp-19133) | <1 0 1> | <1 1 -1> | 289.5 |
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 |
---|---|---|---|
InAgSe2 (mp-686712) | 0.1974 | 0.112 | 3 |
LiCr2O3 (mp-770580) | 0.1960 | 0.099 | 3 |
NaNi5O6 (mp-765736) | 0.1120 | 0.033 | 3 |
Li5V7O12 (mp-764746) | 0.1894 | 0.369 | 3 |
LiCoO2 (mp-1097885) | 0.1956 | 0.043 | 3 |
Li3FeOF3 (mp-775153) | 0.1809 | 0.363 | 4 |
Li2MnSnO4 (mp-773253) | 0.1754 | 0.037 | 4 |
YMg14FeO16 (mp-1099156) | 0.1845 | 0.131 | 4 |
YMg14CdO16 (mp-1035838) | 0.1760 | 0.160 | 4 |
LiTe3 (mp-27466) | 0.2761 | 0.009 | 2 |
AgBr (mp-570301) | 0.3341 | 0.042 | 2 |
CdTe (mp-1066480) | 0.3611 | 0.182 | 2 |
RbN (mp-1066707) | 0.3588 | 1.513 | 2 |
Sb2Te3 (mp-1080789) | 0.2938 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5975 | 0.005 | 5 |
Hg (mp-982872) | 0.4693 | 0.020 | 1 |
Sb (mp-632286) | 0.3826 | 0.059 | 1 |
Te (mp-570459) | 0.4043 | 0.044 | 1 |
Te (mp-10654) | 0.5177 | 0.047 | 1 |
Te (mp-105) | 0.3654 | 0.047 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv F |
Final Energy/Atom-4.6341 eV |
Corrected Energy-55.6092 eV
-55.6092 eV = -55.6092 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)