Final Magnetic Moment10.002 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-1.964 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.081 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. |
Density4.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnO2 + Li2CrO4 + LiCrSnO4 + NiO |
Band Gap0.839 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 MauguinCm [8] |
HallC 2y |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 253.9 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 174.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 203.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 261.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 317.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 253.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 317.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 317.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 235.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 87.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 317.3 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 190.4 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 190.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 176.5 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 174.4 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 120.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 317.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 190.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 317.3 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 261.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 203.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 317.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 235.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 317.3 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 190.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 190.4 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 126.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 294.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 126.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 63.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 261.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 317.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 317.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 253.9 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 317.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 176.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 253.9 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 317.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 134.2 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 294.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 126.9 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 176.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 176.5 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 253.9 |
Au (mp-81) | <1 1 0> | <0 0 1> | 126.9 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 190.4 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 261.7 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 203.9 |
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 |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.1843 | 0.074 | 3 |
Ca(AgO2)2 (mvc-5243) | 0.2381 | 0.235 | 3 |
Ca(WO2)2 (mvc-6346) | 0.2366 | 0.487 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.1968 | 0.222 | 3 |
Ca(AgO2)2 (mvc-4859) | 0.2284 | 0.228 | 3 |
Li4V5Sn3O16 (mp-868646) | 0.1367 | 0.034 | 4 |
Li4V5Cr3O16 (mp-777002) | 0.1430 | 0.027 | 4 |
Li4Fe5Sn3O16 (mp-769745) | 0.1433 | 0.059 | 4 |
Li4Cr3Fe5O16 (mp-772464) | 0.1414 | 0.899 | 4 |
Li4Mn5Sn3O16 (mp-771907) | 0.1327 | 0.057 | 4 |
Si3N4 (mp-641539) | 0.3523 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3538 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.3629 | 0.072 | 2 |
Cr3N4 (mp-1014358) | 0.3124 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3345 | 0.057 | 2 |
Li4Ti3Ni2Sn3O16 (mp-767702) | 0.1229 | 0.084 | 5 |
Li4Fe3Ni2Sn3O16 (mp-775680) | 0.0968 | 0.072 | 5 |
Li4Ti3V2Sn3O16 (mp-777421) | 0.1122 | 0.099 | 5 |
Li4V3Ni2Sn3O16 (mp-777392) | 0.1099 | 0.081 | 5 |
Li4Ti3Co2Sn3O16 (mp-776866) | 0.1334 | 0.088 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6779 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6651 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6716 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6768 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6771 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Ni_pv Sn_d O |
Final Energy/Atom-6.1689 eV |
Corrected Energy-194.3336 eV
-194.3336 eV = -172.7300 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.3670 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)