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-4.077 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density10.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLu2O3 |
Band Gap4.284 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 257.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 142.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 326.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 233.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 326.9 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 200.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 233.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 314.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 233.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 246.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 285.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 199.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 342.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 250.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 140.1 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 250.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 177.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 250.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 186.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 295.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 314.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 199.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 200.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 342.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 326.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 285.6 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 200.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 257.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 314.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 171.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 285.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 233.5 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 250.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 257.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 199.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 257.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 142.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 326.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 285.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 171.4 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 118.0 |
GaSe (mp-1943) | <1 1 1> | <1 0 1> | 118.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 114.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 257.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 140.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 114.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 199.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 314.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 314.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 257.0 |
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 |
---|---|---|---|
Zr2N2O (mp-775863) | 0.3419 | 0.071 | 3 |
Zr2N2O (mp-755368) | 0.2440 | 0.059 | 3 |
Hf2N2O (mp-755314) | 0.2685 | 0.073 | 3 |
Hf2N2O (mp-760052) | 0.3146 | 0.100 | 3 |
Zr2N2O (mp-776273) | 0.2245 | 0.066 | 3 |
Li7VO5F (mp-764407) | 0.5625 | 0.069 | 4 |
Li7VO5F (mp-764775) | 0.4789 | 0.067 | 4 |
Li7Mn(OF)3 (mp-764343) | 0.4890 | 0.085 | 4 |
Li7Co(OF)3 (mp-763913) | 0.5417 | 0.101 | 4 |
Li8MnO5F (mp-767026) | 0.5287 | 0.027 | 4 |
Ho2O3 (mp-558336) | 0.0725 | 0.046 | 2 |
Y2O3 (mp-558573) | 0.0776 | 0.048 | 2 |
Dy2O3 (mp-555574) | 0.0880 | 0.043 | 2 |
Tm2O3 (mp-556253) | 0.0372 | 0.051 | 2 |
Er2O3 (mp-2460) | 0.0523 | 0.048 | 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-8.4323 eV |
Corrected Energy-132.8056 eV
-132.8056 eV = -126.4850 eV (uncorrected energy) - 6.3206 eV (MP Anion Correction)
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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)