Final Magnetic Moment0.013 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-0.693 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 163.9 |
C (mp-48) | <1 0 0> | <0 0 1> | 218.5 |
C (mp-48) | <1 0 1> | <1 0 1> | 206.5 |
C (mp-48) | <1 1 0> | <1 0 0> | 104.6 |
C (mp-48) | <1 1 1> | <1 0 1> | 236.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 177.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 209.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 218.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 163.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 130.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 226.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 236.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 226.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 156.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 218.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 54.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 156.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 287.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 54.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 189.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 259.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 259.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 261.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 236.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 245.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 265.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 209.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 181.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 218.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 287.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 287.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 313.7 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 189.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 271.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 259.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 156.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 287.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 54.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 78.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 156.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 259.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 286.8 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 204.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 177.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 177.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 314.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 177.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 235.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 226.4 |
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 |
---|---|---|---|
Li3PrSb2 (mp-1018779) | 0.5164 | 0.000 | 3 |
Li3PrBi2 (mp-1018770) | 0.5012 | 0.000 | 3 |
Li3NdSb2 (mp-1018769) | 0.5206 | 0.000 | 3 |
Li3LaAs2 (mp-1018766) | 0.5192 | 0.000 | 3 |
Li3CeBi2 (mp-1018762) | 0.5177 | 0.000 | 3 |
LiTb(CuP)2 (mp-8220) | 0.2634 | 0.000 | 4 |
LiSm(CuP)2 (mp-973019) | 0.1404 | 0.000 | 4 |
LiY(CuP)2 (mp-1018791) | 0.2764 | 0.000 | 4 |
LiCe(CuP)2 (mp-1018784) | 0.1504 | 0.000 | 4 |
BaTl2 (mp-30434) | 0.6190 | 0.000 | 2 |
MgGa2 (mp-30651) | 0.6207 | 0.005 | 2 |
CaGa2 (mp-11284) | 0.6187 | 0.000 | 2 |
YbGa2 (mp-2178) | 0.6211 | 0.000 | 2 |
SrTl2 (mp-30877) | 0.6158 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Yb_2 Cu_pv P |
Final Energy/Atom-4.4382 eV |
Corrected Energy-26.6290 eV
Uncorrected energy = -26.6290 eV
Corrected energy = -26.6290 eV
|
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)