Final Magnetic Moment2.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.738 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.132 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. |
Density2.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Fe2O3 + SiO2 + O2 |
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 MauguinI4/m [87] |
Hall-I 4 |
Point Group4/m |
Crystal Systemtetragonal |
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 0 1> | 140.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 113.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 117.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 82.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 165.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 234.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 248.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 248.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 165.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 165.4 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 234.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 165.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 227.8 |
BN (mp-984) | <1 1 0> | <1 0 0> | 165.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 165.4 |
BN (mp-984) | <1 0 0> | <1 1 0> | 117.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 140.8 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 234.0 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 227.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 113.9 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 234.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 165.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 165.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 113.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 227.8 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 1> | 140.8 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 1> | 140.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 227.8 |
KP(HO2)2 (mp-23959) | <1 1 1> | <1 0 0> | 165.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 113.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 248.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 248.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 248.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 248.1 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 227.8 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 165.4 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 82.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 248.1 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 227.8 |
Si (mp-149) | <1 0 0> | <1 1 0> | 117.0 |
Si (mp-149) | <1 1 0> | <1 0 0> | 82.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 227.8 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 165.4 |
C (mp-48) | <1 0 0> | <1 1 0> | 117.0 |
C (mp-48) | <1 1 0> | <1 0 0> | 165.4 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 113.9 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 113.9 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 1> | 163.3 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 113.9 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 82.7 |
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 |
---|---|---|---|
Lu2P4O13 (mp-780377) | 0.6648 | 0.027 | 3 |
Fe4P7O24 (mp-504312) | 0.6580 | 0.173 | 3 |
V4P7O24 (mp-540336) | 0.6123 | 0.092 | 3 |
Li2Cr4O13 (mp-770390) | 0.6366 | 0.020 | 3 |
V4Fe2O13 (mp-565529) | 0.6650 | 0.000 | 3 |
Na2TiSi4O11 (mp-556283) | 0.4392 | 0.012 | 4 |
Li2VSi4O11 (mp-766748) | 0.2529 | 0.060 | 4 |
NaV2(PO4)3 (mp-764171) | 0.5518 | 0.100 | 4 |
Li2CrSi4O11 (mp-762431) | 0.1182 | 0.062 | 4 |
Li2MnSi4O11 (mp-763766) | 0.1933 | 0.076 | 4 |
Ca2Fe2Si5HO15 (mp-743675) | 0.6895 | 0.103 | 5 |
Li3Ti3Fe(PO4)6 (mp-743603) | 0.6440 | 0.026 | 5 |
Li3Ti3Fe(PO4)6 (mp-743728) | 0.6611 | 0.013 | 5 |
Mg4Al9Cu(SiO4)9 (mp-695202) | 0.6982 | 0.039 | 5 |
K3Li2Ta6(PO8)3 (mp-773101) | 0.6710 | 0.052 | 5 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.7466 | 0.015 | 6 |
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-7.0684 eV |
Corrected Energy-274.0868 eV
Uncorrected energy = -254.4608 eV
Composition-based energy adjustment (-0.687 eV/atom x 22.0 atoms) = -15.1140 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -274.0868 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)