Final Magnetic Moment0.088 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-0.941 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.276 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. |
Density2.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeS + FeS2 + Li2S |
Band Gap0.000 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 270.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 277.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 71.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 166.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 270.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 55.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 277.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 284.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 270.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 332.4 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 124.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 277.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 55.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 277.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 124.1 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 270.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 55.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 277.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 284.9 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 248.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 166.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 110.8 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 284.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 90.2 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 284.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 221.6 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 203.3 |
BN (mp-984) | <1 0 0> | <1 1 0> | 270.7 |
BN (mp-984) | <1 1 0> | <1 1 0> | 270.7 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 270.7 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 270.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 277.0 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 332.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 277.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 115.9 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 332.4 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 221.6 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 166.2 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 124.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 332.4 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 55.4 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 277.0 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 231.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 71.2 |
Au (mp-81) | <1 1 0> | <1 0 0> | 221.6 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 277.0 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 90.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 115.9 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 332.4 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 115.9 |
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 |
---|---|---|---|
AgPtO2 (mp-997007) | 0.5206 | 0.041 | 3 |
Li2FeS2 (mp-756348) | 0.4880 | 0.318 | 3 |
Li3(FeS2)2 (mp-768335) | 0.5095 | 0.237 | 3 |
Ca3(AlAs2)2 (mp-28304) | 0.4817 | 0.118 | 3 |
Na3(FeS2)2 (mp-505351) | 0.5223 | 0.152 | 3 |
Li7VO5F (mp-764214) | 0.6241 | 0.081 | 4 |
Li6MnAlO6 (mp-770706) | 0.5641 | 0.121 | 4 |
Li7MnO5F (mp-766915) | 0.5760 | 0.096 | 4 |
Sr2Li2NiO4 (mp-769674) | 0.5649 | 0.091 | 4 |
Na3CuSnSe4 (mp-623030) | 0.6188 | 0.017 | 4 |
CoSb2 (mp-755) | 0.5114 | 0.002 | 2 |
Bi2Rh (mp-23217) | 0.5392 | 0.000 | 2 |
CoAs2 (mp-2715) | 0.5780 | 0.000 | 2 |
Sb2Rh (mp-2682) | 0.5577 | 0.000 | 2 |
Sb2Ir (mp-1247) | 0.6032 | 0.000 | 2 |
Li10Ti2Mn3Co3O16 (mp-779764) | 0.7472 | 0.458 | 5 |
Li10Ti2Fe3Co3O16 (mp-778830) | 0.7218 | 0.093 | 5 |
NaZr2SN2Cl (mp-679669) | 0.7370 | 0.077 | 5 |
Li10Ti2Mn3Ni3O16 (mp-777713) | 0.7223 | 0.118 | 5 |
Li10Mn3Cr3(NiO8)2 (mp-774408) | 0.7443 | 0.096 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Fe_pv S |
Final Energy/Atom-5.0034 eV |
Corrected Energy-95.3683 eV
-95.3683 eV = -90.0606 eV (uncorrected energy) - 5.3077 eV (MP Anion 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)