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 OrderingAFM |
Formation Energy / Atom-2.126 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.348 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. |
Density2.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeO2 + Li4SiO4 + Li5FeO4 |
Band Gap2.143 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) | <1 0 0> | <0 0 1> | 70.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 240.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 300.4 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 138.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 60.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 280.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 235.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 184.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 351.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 210.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 105.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 105.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 300.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 235.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 140.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 351.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 281.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 175.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 207.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 78.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 175.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 235.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 156.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 35.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 140.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 60.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 138.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 140.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 175.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 245.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 175.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 210.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 300.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 280.9 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 156.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 245.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 351.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 235.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 300.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 300.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 140.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 245.8 |
BN (mp-984) | <1 1 1> | <1 1 0> | 276.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 210.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 175.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 280.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 280.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 245.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 245.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 35.1 |
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 |
---|---|---|---|
Na10Mn2O9 (mp-778825) | 0.5959 | 0.069 | 3 |
Li4SiO4 (mp-35822) | 0.5868 | 0.048 | 3 |
Li4SiO4 (mp-685863) | 0.5013 | 0.058 | 3 |
Cu8SiS6 (mp-13872) | 0.5828 | 0.032 | 3 |
Cu8SiSe6 (mp-10428) | 0.5699 | 0.054 | 3 |
Li10Si(PSe6)2 (mp-721253) | 0.6189 | 0.000 | 4 |
Li10Ge(PSe6)2 (mp-721239) | 0.6265 | 0.000 | 4 |
Li10Sn(PS6)2 (mp-721236) | 0.6166 | 0.022 | 4 |
Li10Si(PS6)2 (mp-720509) | 0.6148 | 0.000 | 4 |
Li10Ge(PS6)2 (mp-696138) | 0.6174 | 0.021 | 4 |
Sr2AlCr2GaO7 (mvc-312) | 0.7368 | 0.186 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Si O |
Final Energy/Atom-5.3291 eV |
Corrected Energy-217.1934 eV
Uncorrected energy = -197.1774 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -217.1934 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)