Final Magnetic Moment0.007 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.470 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.223 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. |
Density2.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeCl2 + LiCl |
Band Gap0.007 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 140.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 327.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 234.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 327.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 234.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 327.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 234.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 327.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 327.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 327.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 234.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 327.9 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 234.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 327.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 327.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 234.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 327.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 234.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 327.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 327.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 140.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 327.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 327.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 327.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 187.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 234.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 327.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 327.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 327.9 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 93.7 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 327.9 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 327.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 281.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 234.2 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 327.9 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 327.9 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 327.9 |
Ga2O3 (mp-886) | <1 1 -1> | <0 0 1> | 234.2 |
Au (mp-81) | <1 1 0> | <0 0 1> | 327.9 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 234.2 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 327.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 327.9 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 327.9 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 140.5 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 234.2 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 140.5 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 187.3 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 281.0 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 234.2 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 327.9 |
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 |
---|---|---|---|
Li3Fe5O12 (mp-763871) | 0.5415 | 0.141 | 3 |
Li4V11O22 (mp-762381) | 0.5462 | 0.085 | 3 |
Li3(CoO2)5 (mp-775446) | 0.5429 | 0.051 | 3 |
Sc10Mn17S32 (mp-685820) | 0.3852 | 0.082 | 3 |
Ti2N2O (mp-776387) | 0.5980 | 0.074 | 3 |
Li3Fe3OF7 (mp-764907) | 0.5821 | 0.145 | 4 |
Li2Ti2Fe3O10 (mp-762700) | 0.6266 | 0.081 | 4 |
Li16Mn15(CuO12)3 (mp-765282) | 0.5872 | 0.068 | 4 |
Li10Fe3Sb7O24 (mp-770854) | 0.5915 | 0.074 | 4 |
Li4Fe9CoO20 (mp-766634) | 0.6167 | 0.132 | 4 |
Li4TiFe4(Co2O9)2 (mp-775676) | 0.6159 | 0.096 | 5 |
Li4Ti3Mn4(CoO9)2 (mp-775615) | 0.6953 | 0.077 | 5 |
Li4Ti2Mn3(Fe2O9)2 (mp-769444) | 0.6787 | 0.083 | 5 |
Li4TiMn4(Fe2O9)2 (mp-769429) | 0.5746 | 0.104 | 5 |
Li4Ti2Mn4(FeO6)3 (mp-775352) | 0.7084 | 0.100 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Fe_pv Cl |
Final Energy/Atom-3.9414 eV |
Corrected Energy-275.8991 eV
-275.8991 eV = -275.8991 eV (uncorrected energy)
|
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)