Final Magnetic Moment0.999 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-0.804 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. |
Density4.97 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 |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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) | <1 0 0> | <1 1 0> | 58.7 |
C (mp-48) | <1 0 1> | <0 0 1> | 165.1 |
C (mp-48) | <1 1 1> | <1 1 0> | 234.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 165.1 |
C (mp-48) | <1 1 0> | <1 1 0> | 234.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 73.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 238.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 73.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 135.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 154.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 234.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 238.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 91.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 176.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 55.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 231.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 55.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 237.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 269.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 269.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 293.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 293.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 203.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 246.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 237.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 220.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 176.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 231.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 128.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 348.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 269.8 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 269.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 165.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 231.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 55.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 91.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 238.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 293.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 128.4 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 135.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 220.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 73.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 339.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 346.9 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 271.2 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 203.4 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 101.7 |
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 |
---|---|---|---|
Li3NdAs2 (mp-8406) | 0.0552 | 0.000 | 3 |
Li3LaSb2 (mp-8405) | 0.0542 | 0.000 | 3 |
Li3PrSb2 (mp-1018779) | 0.0610 | 0.000 | 3 |
Li3NdSb2 (mp-1018769) | 0.0690 | 0.000 | 3 |
Li3LaBi2 (mp-1018768) | 0.0703 | 0.000 | 3 |
LiTb(CuP)2 (mp-8220) | 0.6210 | 0.000 | 4 |
LiSm(CuP)2 (mp-973019) | 0.4679 | 0.000 | 4 |
LiYb(CuP)2 (mp-1024988) | 0.5529 | 0.000 | 4 |
LiY(CuP)2 (mp-1018791) | 0.6252 | 0.000 | 4 |
LiCe(CuP)2 (mp-1018784) | 0.5404 | 0.000 | 4 |
SrIn2 (mp-20074) | 0.7367 | 0.000 | 2 |
EuTl2 (mp-30630) | 0.7269 | 0.000 | 2 |
MgGa2 (mp-30651) | 0.6602 | 0.005 | 2 |
CaIn2 (mp-21068) | 0.7111 | 0.000 | 2 |
SrTl2 (mp-30877) | 0.6907 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ce Sb |
Final Energy/Atom-4.1235 eV |
Corrected Energy-24.7410 eV
-24.7410 eV = -24.7410 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)