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 OrderingNM |
Formation Energy / Atom-2.196 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.241 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. |
Density2.93 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 Gap1.371 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 MauguinPna21 [33] |
HallP 2c 2n |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 1> | 306.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 342.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 136.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 272.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 307.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 175.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 321.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 273.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 34.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 171.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 282.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 342.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 321.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 76.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 257.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 171.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 239.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 272.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 307.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 229.9 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 321.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 307.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 229.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 272.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 229.9 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 257.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 217.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 229.9 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 229.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 272.4 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 262.8 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 193.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 272.4 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 175.2 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 193.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 239.4 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 257.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 171.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 273.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 68.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 239.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 307.8 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 257.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 273.6 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 282.1 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 193.0 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 217.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 326.9 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 229.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 76.6 |
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 |
---|---|---|---|
Ca2Si5N8 (mp-28922) | 0.5977 | 0.000 | 3 |
SrGa4O7 (mp-18253) | 0.5488 | 0.000 | 3 |
MnB4O7 (mp-566848) | 0.6079 | 0.059 | 3 |
Be(GaO2)2 (mp-757917) | 0.6254 | 0.000 | 3 |
CaAl4O7 (mp-4867) | 0.5294 | 0.000 | 3 |
LiFe3(SiO4)2 (mp-780681) | 0.4092 | 0.085 | 4 |
LiVSiO4 (mp-767038) | 0.4371 | 0.085 | 4 |
Li2Si3NiO8 (mp-863897) | 0.4426 | 0.093 | 4 |
LiCoSiO4 (mp-763592) | 0.4297 | 0.224 | 4 |
LiAlSiO4 (mp-556544) | 0.4368 | 0.022 | 4 |
Ge3N4 (mp-672289) | 0.6899 | 0.000 | 2 |
Cr3N4 (mp-1014369) | 0.6660 | 0.164 | 2 |
Si3N4 (mp-2245) | 0.6899 | 0.000 | 2 |
CN2 (mp-1077595) | 0.6819 | 0.691 | 2 |
Ti3N4 (mp-1080190) | 0.6758 | 0.118 | 2 |
Li3BePCO7 (mp-771341) | 0.6598 | 0.051 | 5 |
Be3Fe4Si3SO12 (mp-627398) | 0.6790 | 0.000 | 5 |
YAl6Si18(N15O)2 (mp-677127) | 0.6753 | 0.092 | 5 |
LaAl2Si5N9O (mp-677482) | 0.5591 | 0.151 | 5 |
Be3Fe4Si3TeO12 (mp-704630) | 0.6677 | 0.168 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6832 | 0.003 | 6 |
C (mp-1008374) | 0.7253 | 0.437 | 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-6.4173 eV |
Corrected Energy-197.2285 eV
Uncorrected energy = -179.6845 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -197.2285 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)