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 OrderingFM |
Formation Energy / Atom-1.990 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.213 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. |
Density2.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi5FeO4 + Li2O2 + LiF |
Band Gap0.686 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 156.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 254.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 108.2 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 88.3 |
AlN (mp-661) | <1 1 0> | <1 -1 -1> | 133.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 204.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 -1> | 263.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 316.5 |
GaN (mp-804) | <0 0 1> | <1 -1 -1> | 133.5 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 98.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 152.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 31.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 -1> | 133.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 -1> | 133.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 316.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 219.0 |
ZnSe (mp-1190) | <1 1 1> | <1 -1 -1> | 166.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 94.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 219.5 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 135.6 |
CdS (mp-672) | <1 1 0> | <1 -1 0> | 206.1 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 180.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 94.1 |
LiF (mp-1138) | <1 1 1> | <1 -1 -1> | 267.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 243.4 |
Te2W (mp-22693) | <0 1 0> | <1 -1 0> | 265.0 |
Te2W (mp-22693) | <0 1 1> | <1 -1 1> | 228.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 324.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 282.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 254.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 297.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 254.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 188.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 259.2 |
Te2Mo (mp-602) | <1 0 1> | <1 -1 0> | 265.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 156.8 |
Ag (mp-124) | <1 1 0> | <1 -1 -1> | 100.1 |
Ag (mp-124) | <1 1 1> | <1 -1 -1> | 267.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 1> | 182.6 |
GaSe (mp-1943) | <0 0 1> | <1 -1 1> | 137.0 |
GaSe (mp-1943) | <1 1 1> | <1 -1 -1> | 233.6 |
BN (mp-984) | <0 0 1> | <1 -1 -1> | 200.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 94.1 |
BN (mp-984) | <1 0 1> | <1 -1 1> | 137.0 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 259.2 |
BN (mp-984) | <1 1 1> | <1 1 -1> | 135.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 219.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 156.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 254.8 |
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 |
---|---|---|---|
Mg2Sn2O5 (mvc-3800) | 0.6490 | 0.415 | 3 |
Li3FeS3 (mp-752670) | 0.6662 | 0.280 | 3 |
Cd(BiO2)2 (mp-541433) | 0.6869 | 0.007 | 3 |
Li2BiS3 (mp-768229) | 0.6844 | 0.073 | 3 |
Ca(CoO2)2 (mvc-7741) | 0.6521 | 0.320 | 3 |
Li6FeO5F (mp-765049) | 0.6103 | 0.088 | 4 |
Li7Mn(O2F)2 (mp-767574) | 0.6198 | 0.285 | 4 |
Li7VO5F (mp-764214) | 0.4105 | 0.081 | 4 |
Li7Mn(O2F)2 (mp-767185) | 0.5126 | 0.065 | 4 |
Li7MnO5F (mp-766915) | 0.5406 | 0.096 | 4 |
In4Te3 (mp-617281) | 0.7131 | 0.000 | 2 |
MgSi2 (mp-1073268) | 0.6856 | 0.194 | 2 |
MgSi2 (mp-1073530) | 0.6535 | 0.234 | 2 |
In4Se3 (mp-19932) | 0.6980 | 0.027 | 2 |
Ti9O10 (mp-32813) | 0.7172 | 0.196 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv O F |
Final Energy/Atom-4.9715 eV |
Corrected Energy-75.7539 eV
Uncorrected energy = -69.6009 eV
Composition-based energy adjustment (-0.687 eV/atom x 5.0 atoms) = -3.4350 eV
Composition-based energy adjustment (-0.462 eV/atom x 1.0 atoms) = -0.4620 eV
Composition-based energy adjustment (-2.256 eV/atom x 1.0 atoms) = -2.2560 eV
Corrected energy = -75.7539 eV
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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)