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-1.218 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density3.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiBiS2 + Li2S |
Band Gap2.235 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 MauguinP21/c [14] |
Hall-P 2ybc |
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> | <0 1 0> | 237.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 199.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 331.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 170.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 299.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 149.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 199.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 189.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 331.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 99.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 49.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 249.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 170.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 249.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 189.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 249.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 284.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 349.0 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 147.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 99.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 349.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 331.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 142.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 49.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 249.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 237.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 331.8 |
BN (mp-984) | <1 0 0> | <0 1 1> | 137.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 189.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 49.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 249.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 94.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 349.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 299.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 349.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 331.8 |
C (mp-66) | <1 1 1> | <1 1 1> | 176.8 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 99.7 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 189.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 331.8 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 284.4 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 149.6 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 206.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 147.5 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 331.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 149.6 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 331.8 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 299.2 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 137.6 |
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 |
---|---|---|---|
Li3BiS3 (mp-753520) | 0.4566 | 0.032 | 3 |
Li4CoO4 (mp-779940) | 0.4534 | 0.098 | 3 |
Li3VF5 (mp-777887) | 0.5100 | 0.100 | 3 |
Li3(FeS2)2 (mp-768360) | 0.5542 | 0.182 | 3 |
LiBiO2 (mp-28253) | 0.5710 | 0.002 | 3 |
Li2CoOF3 (mp-782715) | 0.4880 | 0.077 | 4 |
KLi3PbO4 (mp-559106) | 0.6403 | 0.000 | 4 |
Li6Ti2S6O (mp-770212) | 0.6068 | 0.051 | 4 |
Li8Co3NiO8 (mp-764388) | 0.5770 | 0.106 | 4 |
Li8FeCo3O8 (mp-764400) | 0.6006 | 0.107 | 4 |
Bi2O3 (mp-23262) | 0.5977 | 0.000 | 2 |
In4Te3 (mp-617281) | 0.4844 | 0.000 | 2 |
MgSi2 (mp-1073268) | 0.6747 | 0.195 | 2 |
Li3P7 (mp-28336) | 0.5673 | 0.000 | 2 |
In4Se3 (mp-19932) | 0.4237 | 0.027 | 2 |
LiCaMgSiN3 (mp-1020108) | 0.6910 | 0.004 | 5 |
Si (mp-676011) | 0.6033 | 0.447 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Bi S |
Final Energy/Atom-4.0801 eV |
Corrected Energy-122.2031 eV
-122.2031 eV = -114.2416 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)
|
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)