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-3.839 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density7.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSm2O3 |
Band Gap3.769 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) | <1 0 0> | <1 0 0> | 291.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 198.6 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 169.1 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 142.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 291.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 169.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 161.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 226.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 323.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 291.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 291.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 226.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 261.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 281.8 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 260.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 291.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 161.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 226.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 261.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 226.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 97.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 259.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 226.6 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 281.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 226.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 259.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 169.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 323.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 161.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 261.3 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 338.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 259.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 261.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 259.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 209.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 194.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 194.2 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 226.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 259.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 209.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 356.1 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 112.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 225.4 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 209.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 66.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 56.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 281.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 356.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 226.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 291.3 |
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) | 0.4295 | 0.071 | 3 |
Zr2N2O (mp-755368) | 0.3489 | 0.059 | 3 |
Hf2N2O (mp-755314) | 0.3778 | 0.073 | 3 |
Hf2N2O (mp-760052) | 0.3940 | 0.100 | 3 |
Zr2N2O (mp-776273) | 0.2863 | 0.066 | 3 |
Li7VO5F (mp-764775) | 0.4885 | 0.067 | 4 |
Li7Mn(OF)3 (mp-764343) | 0.5419 | 0.085 | 4 |
Li7Co(OF)3 (mp-763913) | 0.5635 | 0.101 | 4 |
Li8MnO5F (mp-767026) | 0.5237 | 0.027 | 4 |
Li8VO5F (mp-765837) | 0.5649 | 0.049 | 4 |
Nd2O3 (mp-556995) | 0.0978 | 0.028 | 2 |
Pr2O3 (mp-555159) | 0.1032 | 0.026 | 2 |
Ho2O3 (mp-558336) | 0.1079 | 0.046 | 2 |
Dy2O3 (mp-555574) | 0.0931 | 0.043 | 2 |
Tb2O3 (mp-2457) | 0.0698 | 0.040 | 2 |
Explore more synthesis descriptions for materials of composition Sm2O3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 O |
Final Energy/Atom-8.2735 eV |
Corrected Energy-130.4227 eV
-130.4227 eV = -124.1021 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)