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-2.795 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density2.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2FeSiO4 + SiO2 |
Band Gap3.314 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 MauguinFdd2 [43] |
HallF 2 2d |
Point Groupmm2 |
Crystal Systemorthorhombic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 154.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 325.7 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 154.4 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 150.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 217.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 217.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 140.6 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 140.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 217.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 217.1 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 271.4 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 271.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 271.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 217.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 140.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 217.1 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 325.7 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 154.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 325.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 217.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 1> | 150.7 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 108.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 271.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 54.3 |
LaF3 (mp-905) | <1 0 1> | <0 1 0> | 140.6 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 271.4 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 325.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 325.7 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 217.1 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 271.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 271.4 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 325.7 |
Au (mp-81) | <1 1 0> | <0 0 1> | 217.1 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 325.7 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 325.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 54.3 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 271.4 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 217.1 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 271.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 154.4 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 162.9 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 54.3 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 162.9 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 217.1 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 162.9 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 144.5 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 271.4 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 325.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 54.3 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 0> | 140.6 |
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 |
---|---|---|---|
Ca4Al6O13 (mp-7531) | 0.5090 | 0.013 | 3 |
Li4P2O7 (mp-554577) | 0.3778 | 0.000 | 3 |
Zn2SiO4 (mp-1020721) | 0.5049 | 0.111 | 3 |
Zn2SiO4 (mp-1020636) | 0.4665 | 0.052 | 3 |
Li4P2O7 (mp-28450) | 0.3695 | 0.000 | 3 |
Li3Fe2(SiO4)2 (mp-762786) | 0.3319 | 0.041 | 4 |
Li3Mn2(SiO4)2 (mp-778631) | 0.3274 | 0.087 | 4 |
Li3Fe2(SiO4)2 (mp-850922) | 0.3232 | 0.074 | 4 |
Li2Co(SiO3)2 (mp-763391) | 0.1349 | 0.010 | 4 |
Li2Mn(SiO3)2 (mp-850110) | 0.1252 | 0.011 | 4 |
BN (mp-1077506) | 0.6738 | 0.302 | 2 |
Be3Fe4Si3SO12 (mp-627398) | 0.5632 | 0.203 | 5 |
Zn3GaB6PO12 (mp-39215) | 0.5953 | 0.000 | 5 |
Be3Fe4Si3SO12 (mp-19309) | 0.6064 | 0.154 | 5 |
Li4Ga3Si3ClO12 (mp-554203) | 0.6111 | 0.000 | 5 |
Mn4Be3Ge3SO12 (mp-25772) | 0.5898 | 0.000 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.4374 | 0.003 | 6 |
C (mp-568410) | 0.5857 | 0.507 | 1 |
C (mp-1008374) | 0.7356 | 0.437 | 1 |
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-6.9662 eV |
Corrected Energy-334.3008 eV
-334.3008 eV = -306.5139 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 10.9320 eV (MP Advanced Correction)
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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)