Final Magnetic Moment0.020 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-1.941 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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 ToLiAgF4 |
Band Gap0.000 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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 325.1 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 203.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 203.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 284.4 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 50.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 203.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 243.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 156.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 121.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 203.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 203.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 297.0 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 260.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 203.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 156.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 162.5 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 254.1 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 305.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 121.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 162.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 203.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 203.2 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 284.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 284.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 203.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 121.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 254.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 203.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 284.4 |
BN (mp-984) | <1 0 0> | <1 1 1> | 173.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 203.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 244.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 190.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 190.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 -1> | 152.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 254.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 260.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 215.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 215.9 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 297.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 203.6 |
MoS2 (mp-1434) | <1 0 0> | <1 0 -1> | 203.6 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 203.6 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 203.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 162.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 162.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 203.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 203.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 101.8 |
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 |
---|---|---|---|
LiFeF4 (mp-850017) | 0.2276 | 0.005 | 3 |
Fe6O5F7 (mp-778582) | 0.3159 | 0.105 | 3 |
LiCuF4 (mp-765341) | 0.2824 | 0.027 | 3 |
LiTa3O8 (mp-7638) | 0.3324 | 0.000 | 3 |
LiMnF4 (mp-763011) | 0.3021 | 0.151 | 3 |
LiFe3(OF3)2 (mp-780814) | 0.3920 | 0.058 | 4 |
LiMn3(OF3)2 (mp-767125) | 0.3975 | 0.057 | 4 |
LiCo3(OF3)2 (mp-849697) | 0.4180 | 0.110 | 4 |
LiFe(WO4)2 (mp-19682) | 0.4081 | 0.155 | 4 |
LiCo2OF5 (mp-849456) | 0.3606 | 0.300 | 4 |
TiO2 (mp-775938) | 0.5747 | 0.039 | 2 |
VO2 (mp-715553) | 0.5917 | 0.072 | 2 |
TiO2 (mp-754769) | 0.6222 | 0.053 | 2 |
VO2 (mp-849511) | 0.6124 | 0.052 | 2 |
SiO2 (mp-32667) | 0.6085 | 0.241 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ag F |
Final Energy/Atom-3.6784 eV |
Corrected Energy-88.2805 eV
-88.2805 eV = -88.2805 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)