Final Magnetic Moment0.409 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-2.234 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.264 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. |
Density3.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CoSiO4 + Li(CoO2)2 + SiO2 |
Band Gap0.148 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 336.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 270.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 202.1 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 285.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 54.0 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 285.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 285.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 336.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 321.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 202.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 33.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 192.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 168.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 303.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 270.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 168.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 324.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 321.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 321.3 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 321.3 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 321.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 336.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 269.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 233.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 257.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 216.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 202.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 270.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 233.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 192.8 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 257.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 303.2 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 257.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 216.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 101.1 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 235.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 280.3 |
BN (mp-984) | <1 0 0> | <1 0 1> | 192.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 235.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 216.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 303.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 202.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 168.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 33.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 128.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 321.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 101.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 168.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 134.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 303.2 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Be(GaO2)2 (mp-676950) | 0.4080 | 0.116 | 3 |
Li4P2O7 (mp-554577) | 0.4141 | 0.000 | 3 |
Zn2SiO4 (mp-1020721) | 0.4448 | 0.111 | 3 |
Zn2SiO4 (mp-1020636) | 0.4194 | 0.052 | 3 |
Li4P2O7 (mp-28450) | 0.4071 | 0.000 | 3 |
Li3Co2(SiO4)2 (mp-767320) | 0.2078 | 0.083 | 4 |
Li3Co2(SiO4)2 (mp-762812) | 0.1894 | 0.124 | 4 |
Li3Si2(NiO4)2 (mp-780288) | 0.1860 | 0.121 | 4 |
Li3Fe2(SiO4)2 (mp-778622) | 0.1583 | 0.092 | 4 |
Li3Fe2(SiO4)2 (mp-850922) | 0.2038 | 0.074 | 4 |
BN (mp-1077506) | 0.6768 | 0.302 | 2 |
Ag3P11 (mp-27821) | 0.7362 | 0.000 | 2 |
Ti3N4 (mp-1080190) | 0.7479 | 0.118 | 2 |
Be3Fe4Si3SO12 (mp-627398) | 0.6915 | 0.000 | 5 |
YAl6Si18(N15O)2 (mp-677127) | 0.6627 | 0.092 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.6882 | 0.000 | 5 |
LiAl3Si9(N7O)2 (mp-695365) | 0.6821 | 0.046 | 5 |
YAl6Si30(N15O)3 (mp-677140) | 0.6858 | 0.084 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6374 | 0.003 | 6 |
C (mp-568410) | 0.6217 | 0.507 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co Si O |
Final Energy/Atom-6.3016 eV |
Corrected Energy-207.7815 eV
-207.7815 eV = -189.0489 eV (uncorrected energy) - 11.2366 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)