Final Magnetic Moment0.002 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-0.950 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density8.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYb5Sb3 |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 237.6 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 260.7 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 177.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 158.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 237.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 237.6 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 177.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 237.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 158.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 237.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 130.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 316.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 316.8 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 260.7 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 130.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 237.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 237.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 260.7 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 260.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 237.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 103.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 316.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 316.8 |
Al (mp-134) | <1 0 0> | <0 1 1> | 130.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 316.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 316.8 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 207.0 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 103.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 316.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 207.0 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 130.3 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 260.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 316.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 237.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 316.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 237.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 237.6 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 158.4 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 316.8 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 158.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 237.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 237.6 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 158.4 |
C (mp-48) | <1 1 1> | <0 0 1> | 237.6 |
NaCl (mp-22862) | <1 0 0> | <0 1 1> | 130.3 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 237.6 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 1> | 260.7 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 1> | 130.3 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 316.8 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 1 0> | 158.4 |
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 |
---|---|---|---|
Ho5NiSb2 (mp-640383) | 0.5082 | 0.000 | 3 |
Ce5Ge2Ru (mp-21651) | 0.4370 | 0.000 | 3 |
RbNd2I5 (mp-570360) | 0.5634 | 0.135 | 3 |
Ce5Ge2Rh (mp-542005) | 0.3981 | 0.000 | 3 |
KPb2Cl5 (mp-607267) | 0.5651 | 0.000 | 3 |
Ca5Bi3 (mp-27145) | 0.1230 | 0.000 | 2 |
Ca5Sb3 (mp-17564) | 0.0802 | 0.000 | 2 |
Sc5As3 (mp-505002) | 0.3111 | 0.000 | 2 |
Sr5Sb3 (mp-17739) | 0.3050 | 0.009 | 2 |
Yb5Bi3 (mp-567280) | 0.1472 | 0.000 | 2 |
Rb (mp-640416) | 0.7484 | 0.057 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Sb |
Final Energy/Atom-3.4611 eV |
Corrected Energy-110.7545 eV
-110.7545 eV = -110.7545 eV (uncorrected energy)
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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)