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-4.041 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density10.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLu2O3 |
Band Gap4.088 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 297.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 33.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 106.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 143.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 164.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 142.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 176.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 198.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 209.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 77.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 132.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 231.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 123.5 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 210.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 149.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 165.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 209.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 275.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 246.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 185.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 106.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 77.2 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 70.0 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 149.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 223.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 210.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 185.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 164.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 329.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 106.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 209.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 210.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 261.2 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 256.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 209.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 61.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 226.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 264.6 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 178.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 164.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 176.4 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 285.1 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 110.2 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 256.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 11.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 164.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 55.1 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 186.5 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 178.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 164.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
268 | 148 | 106 | 62 | 0 | 0 |
148 | 268 | 106 | -62 | 0 | 0 |
106 | 106 | 200 | 0 | 0 | 0 |
62 | -62 | 0 | 86 | 0 | 0 |
0 | 0 | 0 | 0 | 86 | 62 |
0 | 0 | 0 | 0 | 62 | 60 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.7 | -14.4 | -1.8 | -23 | 0 | 0 |
-14.4 | 17.7 | -1.8 | 23 | 0 | 0 |
-1.8 | -1.8 | 6.9 | 0 | 0 | 0 |
-23 | 23 | 0 | 44.7 | 0 | 0 |
0 | 0 | 0 | 0 | 44.7 | -46.1 |
0 | 0 | 0 | 0 | -46.1 | 64.3 |
Shear Modulus GV71 GPa |
Bulk Modulus KV162 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR155 GPa |
Shear Modulus GVRH46 GPa |
Bulk Modulus KVRH158 GPa |
Elastic Anisotropy11.73 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf(CuP)2 (mp-15986) | 0.1875 | 0.000 | 3 |
Zr(CuP)2 (mp-8219) | 0.0973 | 0.000 | 3 |
Sm(MgSb)2 (mp-1068052) | 0.1784 | 0.027 | 3 |
Yb(ZnP)2 (mp-9582) | 0.1964 | 0.000 | 3 |
U(CuAs)2 (mp-1069723) | 0.1798 | 0.094 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.3498 | 0.040 | 4 |
LiFeCuS2 (mp-755288) | 0.4129 | 0.262 | 4 |
Y2O3 (mp-13061) | 0.0264 | 0.072 | 2 |
Dy2O3 (mp-13064) | 0.0587 | 0.062 | 2 |
Ho2O3 (mp-13065) | 0.0431 | 0.068 | 2 |
Er2O3 (mp-13066) | 0.0359 | 0.074 | 2 |
Tm2O3 (mp-13067) | 0.0263 | 0.080 | 2 |
Explore more synthesis descriptions for materials of composition Lu2O3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Lu_3 O |
Final Energy/Atom-8.3965 eV |
Corrected Energy-44.0896 eV
-44.0896 eV = -41.9827 eV (uncorrected energy) - 2.1069 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)