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-1.790 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.165 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. |
Density5.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYbS2 + YbS |
Band Gap1.676 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 [2] |
Hall-P 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 176.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 -1 0> | 130.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 199.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 297.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 301.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 222.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 176.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 297.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 265.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 297.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 222.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 297.2 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 1> | 142.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 297.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 265.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 297.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 297.2 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 261.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 265.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 265.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 297.2 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 130.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 222.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 297.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 294.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 297.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 294.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 297.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 299.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 301.8 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 130.9 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 299.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 -1> | 113.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 294.5 |
TeO2 (mp-2125) | <1 0 1> | <1 -1 -1> | 157.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 130.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 176.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 297.2 |
C (mp-66) | <1 1 0> | <1 1 -1> | 144.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 297.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 222.9 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 301.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 297.2 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 297.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 222.9 |
InSb (mp-20012) | <1 0 0> | <1 0 -1> | 130.9 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 301.8 |
NdGaO3 (mp-3196) | <0 1 1> | <1 -1 0> | 261.4 |
Ga2O3 (mp-886) | <1 1 1> | <1 -1 0> | 261.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 297.2 |
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 |
---|---|---|---|
Sb8Pb5S17 (mp-642227) | 0.6664 | 0.003 | 3 |
Ca3Sn2S7 (mp-866869) | 0.5837 | 0.101 | 3 |
Na3GaS3 (mp-561130) | 0.6790 | 0.000 | 3 |
Na7Co3O8 (mp-776669) | 0.6798 | 0.233 | 3 |
Rb2Sb4S7 (mp-561051) | 0.6495 | 0.000 | 3 |
La6S4N3Cl (mp-555012) | 0.7256 | 0.051 | 4 |
Bi8SbAuBr9 (mp-573727) | 0.7312 | 0.036 | 4 |
Pr6S4N3Cl (mp-556087) | 0.7468 | 0.044 | 4 |
Sr3Li3La5O12 (mp-753769) | 0.7300 | 0.039 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 S |
Final Energy/Atom-4.5720 eV |
Corrected Energy-139.9594 eV
-139.9594 eV = -128.0171 eV (uncorrected energy) - 11.9423 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)