Final Magnetic Moment12.000 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-2.858 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.075 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. |
Density2.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CoSiO4 + SiO2 |
Band Gap3.254 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 1> | 187.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 138.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 277.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 283.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 69.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 283.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 208.0 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 283.6 |
Al (mp-134) | <1 1 1> | <0 1 0> | 283.6 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 208.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 277.3 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 208.0 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 277.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 148.4 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 208.0 |
Au (mp-81) | <1 1 0> | <1 0 0> | 148.4 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 208.0 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 148.4 |
NaCl (mp-22862) | <1 1 0> | <1 0 -1> | 136.3 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 277.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 208.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 283.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 277.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 208.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 138.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 277.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 208.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 283.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 69.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 208.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 208.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 277.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 69.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 208.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 234.5 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 277.3 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 208.0 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 208.0 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 277.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 69.3 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 277.3 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 187.3 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 208.0 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 277.3 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 277.3 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 148.4 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 277.3 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 208.0 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 277.3 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 208.0 |
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 |
---|---|---|---|
Li2Mn(Si2O5)2 (mp-850142) | 0.2173 | 0.069 | 4 |
Li2Si4NiO10 (mp-767891) | 0.2753 | 0.091 | 4 |
LiFe(SiO3)2 (mp-778685) | 0.4018 | 0.028 | 4 |
LiFe2(PO4)2 (mp-767225) | 0.3510 | 0.031 | 4 |
LiMn2(PO4)2 (mp-767855) | 0.3856 | 0.059 | 4 |
Fe3(SiO4)2 (mp-850744) | 0.5177 | 0.092 | 3 |
Li2Si3O7 (mp-555899) | 0.5602 | 0.002 | 3 |
LiPO3 (mp-557189) | 0.4883 | 0.001 | 3 |
Sn4P2O9 (mp-561545) | 0.5873 | 0.006 | 3 |
Be2P2O7 (mp-779622) | 0.5824 | 0.084 | 3 |
K2Na5Al7Si5O24 (mp-697305) | 0.7001 | 0.119 | 5 |
NaLi2Al3(SiO4)3 (mp-693857) | 0.6772 | 0.113 | 5 |
K6Al11Si13Ag5O48 (mp-686585) | 0.6077 | 0.171 | 5 |
Na8Al11Si13(AgO16)3 (mp-690919) | 0.6753 | 0.209 | 5 |
BaAl2Si3(NO)4 (mp-1019531) | 0.6269 | 0.000 | 5 |
ZnGaP2H4NO8 (mp-721013) | 0.7488 | 0.008 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points4 |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co Si O |
Final Energy/Atom-7.1573 eV |
Corrected Energy-522.2863 eV
-522.2863 eV = -486.6987 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction) - 7.4960 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)