Final Magnetic Moment0.790 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-1.786 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density3.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY2Cl3 + Y |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 233.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 233.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 257.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 233.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 196.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 306.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 233.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 294.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 85.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 257.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 184.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 196.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 122.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 36.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 135.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 159.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 319.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 356.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 306.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 306.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 196.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 171.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 184.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 171.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 257.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 184.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 233.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 257.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 184.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 110.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 331.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 98.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 257.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 184.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 257.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 184.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 245.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 196.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 294.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 184.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 233.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 331.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 85.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 49.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 147.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaBr (mp-27679) | 0.2232 | 0.095 | 2 |
TbCl (mp-27923) | 0.1157 | 0.072 | 2 |
TbBr (mp-27924) | 0.3460 | 0.010 | 2 |
TbCl (mp-568342) | 0.1137 | 0.073 | 2 |
GdBr (mp-1064427) | 0.3374 | 0.064 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Cl |
Final Energy/Atom-5.6464 eV |
Corrected Energy-22.5855 eV
-22.5855 eV = -22.5855 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)